Full list of Publications

Publication List in Publons

2021

164. Sicong, Ma; Zhi-Pan Liu* , “The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation” , Top. Catal. 2021 , accepted (pdf) (Invited review)

163. Qian-Yu, Liu; Cheng, Shang*; Zhi-Pan Liu* , “In situ Active Site for CO Activation in Fe-catalyzed Fischer-Tropsch Synthesis from Machine Learning” , J. Am. Chem. Soc. 2021 accepted (pdf) (SI)

162. Dongxiao, Chen; Pei-Lin, Kang; Zhi-Pan Liu* , “Active Site of Catalytic Ethene Epoxidation: Machine-Learning Global Pathway Sampling Rules Out the Metal Sites” , ACS Catal. 2021 , 11, 8317 (pdf) (SI)

161. Shu-Hui Guan, Cheng Shang*, Zhi-Pan Liu* , “Structure and Dynamics of Energy Materials from Machine Learning Simulations: A Topical Review” , Chin. J. Chem. 2021 in press (pdf) (Invited review)

160. Ya-Hui, Fang*; Dandan, Song; Hui-Xia, Li; Zhi-Pan Liu* , “Structure and Activity of Potential-dependent Pt(110) Surface Phases Revealed from Machine-learning Atomic Simulation” , J. Phys. Chem. C 2021 , 125, 10955 (pdf) (SI)

159. Xiao-Tian Li#, Li Chen#, Cheng Shang, Zhi-Pan Liu* , “In Situ Surface Structures of PdAg Catalyst and Their Influence on Acetylene Semihydrogenation Revealed by Machine Learning and Experiment” , J. Am. Chem. Soc. 2021 , 143, 6281–6292 (pdf) (SI)

158. Shu-Hui Guan, Zhi-Pan Liu* , “Theoretical Aspects on Doped-Zirconia for Solid-Oxide Fuel Cells: from Structure to Conductivity” , Chin. J. Chem. Phys. 2021 , 34, 125-136. (pdf) (Invited review)

157. Siyue Chen, Sicong Ma, Zhi-Pan Liu* , “Zirconia-Supported ZnO Single Layer for Syngas Conversion Revealed from Machine-Learning Atomic Simulation” , J. Phys. Chem. Lett. 2021 , 12, 3328 (pdf) (SI)

156. Dongfang Cheng, Zhi-Jian Zhao, Gong Zhang, Piaoping Yang, Lulu Li, Hui Gao, Sihang Liu, Xin Chang, Sai Chen, Tuo Wang, Geoffrey A. Ozin, Zhipan Liu & Jinlong Gong, “The nature of active sites for carbon dioxide electroreduction over oxide-derived copper catalysts” , Nature Communications 2021 , 12, 395 (pdf)

155. Qiuxian Chen, Wenwen Xin, Qiaozhen Ji, Ting Hu, Jun Zhang, Cheng Shang, Zhipan Liu, Xueyang Liu*, and Hongyu Chen* , “Ultrasonic Bending of Silver Nanowires” , ACS nano 2021, 14, 15286

154. Yaming Hao, Yefei Li*, Jianxiang Wu, Lingshen Meng, Jinling Wang, Chenglin Jia, Tao Liu, Xuejing Yang*, Zhi-Pan Liu, and Ming Gong* , “Recognition of Surface Oxygen Intermediates on NiFe Oxyhydroxide Oxygen-Evolving Catalysts by Homogeneous Oxidation Reactivity” , J. Am. Chem. Soc. 2021, 143, 1493

153. Yao Peng, Cheng Shang*, Zhi-Pan Liu* , “The Dome of Gold Nanolized for Catalysis” , Chem. Sci. 2021 , 12, 5664-5671 (pdf) (SI)

152. Pei-Lin Kang, Zhi-Pan Liu* , “Reaction Prediction via Atomic Simulation: from Quantum Mechanics to Machine Learning” , iScience 2021 , 24, 102013 (pdf) (invited review for special issue on “Machine Learning for Material design”)

2020

151. 李晔飞*, 刘智攀* , “固体异质结界面结构预测方法及 AutoInterface 程序实现” , 高等学校化学学报 2020, 11, 3383 网页 (pdf) （邀稿）

150. Sicong Ma, Zhi-Pan Liu* , “Machine Learning for Atomic Simulation and Activity Prediction in Heterogeneous Catalysis: Current Status and Future” , ACS Catal. 2020 , 10, 13213 (pdf) (invited Review for theoretical catalysis)

149. 马思聪, 刘智攀* , “神经网络全局势函数在多相催化中的应用” , 化工进展 2020, 39(9), 3433 网页 (pdf) (特约评述)

148. Pei-Lin Kang, Cheng Shang*, Zhi-Pan Liu* , “Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration” , Acc. Chem. Res. 2020, 53, 10, 2119 (pdf) (invited perspective for special issue on “Data Science Meets Chemistry”)

147. Sicong Ma, Cheng Shang, Chuan-Ming Wang*, Zhi-Pan Liu* , “Thermodynamic Rules for Zeolite Formation from Machine Learning based Global Optimization” , Chem. Sci. 2020, 11, 10113 , DOI: 10.1039/D0SC03918G (pdf) (SI)

146. Xiao-Tian Li#, Lin Chen#, Guangfeng Wei, Cheng Shang, Zhi-Pan Liu* , “Sharp Increase in Catalytic Selectivity in Acetylene Semihydrogenation on Pd Achieved by a Machine Learning Simulation-Guided Experiment” , ACS Catal. 2020, 10, 9694 (pdf) (SI)

145. Sicong Ma, Pei-Lin Kang, Cheng Shang, Zhi-Pan Liu* , “Machine Learning for Heterogeneous Catalysis: Global Neural Network Potential from Construction to Applications” , Chapter 19, Theoretical and Computational Chemistry Series No. 17, Machine Learning in Chemistry: The Impact of Artificial Intelligence, Edited by Hugh M. Cartwright, Published by the Royal Society of Chemistry, https://doi.org/10.1039/9781839160233 (invited chapter)

144. Shu-Hui Guan, Cheng Shang*, Zhi-Pan Liu*, “Resolving the Temperature and Composition Dependence of Ion Conductivity for Yttria-Stabilized Zirconia from Machine Learning Simulation” ,
J. Phys. Chem. C, 2020 , 124, 15085 (pdf) (SI) (invited for Machine Learning in Physical Chemistry Virtual Special Issue)

143. Shu-Hui Guan, Ke-Xiang Zhang, Cheng Shang*, Zhi-Pan Liu*, “Stability and Anion Diffusion Kinetics of Yttria-stabilized Zirconia Resolved from Machine Learning Global Potential Energy Surface Exploration” ,
J. Chem. Phys., 2020 , 152, 094703 (pdf) (SI) (invited for special issue oxide materials)

142. Li-Fen Li, Ye-Fei Li*, Zhi-Pan Liu*, “Oxygen Evolution Activity on NiOOH catalysts: Four-Coordinated Ni Cation as Active Site and Hydroperoxide mechanism” ,  ACS Catal., 2020, 10, 2581  (pdf) (SI)

2019

141. Pei-Lin Kang, Cheng Shang*, Zhi-Pan Liu* , “ Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning based Reaction Sampling ” ,  J. Am. Chem. Soc., 2019, 141, 20525 ( pdf ) ( SI )

140. Si-Da Huang, Cheng Shang*, Zhi-Pan Liu* , “ Ultrasmall Gold Clusters Supported on Pristine and Defected Ceria: Structure and Stability ” ,
J. Chem. Phys., 2019, 151, 174702 (invited for special issue supported catalyst) ( pdf ) ( SI )

139. Lin Chen, Ling-Ran Zhang, Ling-Yan Yao, Ya-Hui Fang, Lin He, Guang-Feng Wei* , Zhi-Pan Liu* , “Metal Boride Better Than Pt: HCP Pd2B as Superactive Hydrogen Evolution Reaction Catalyst” , Energy Environ. Sci., 2019 ,  12 , 3099 (Experimental proof for Pd2B catalyst) ( pdf ) ( SI )

138. Ya-Hui Fang*, Si-Cong Ma, Zhi-Pan Liu* , “3-D Tunnel TiO2 Crystal phase as Fast-Charging Lithium Battery Anode from Stochastic Surface Walking Based Material Screening” ,  J. Phys. Chem. C, 2019, 123, 19347 ( pdf ) ( SI )

137. Si-Cong Ma, Cheng Shang*, Zhi-Pan Liu* , “Heterogeneous Catalysis from Structure to Activity via SSW-NN Method” ,  J. Chem. Phys., 2019, 151, 050901 (invited Perspective, Featured by JCP) ( pdf )

136. Fan-Chen Kong, Ye-Fei Li, Cheng Shang, Zhi-Pan Liu* , “Stability and Phase Transition of Cobalt Oxide Phases by Machine Learning Global Potential Energy Surface” ,  J. Phys. Chem. C, 2019, 123, 17539 ( pdf ) ( SI )

135. Li-Fen Li, Ye-Fei Li*, Zhi-Pan Liu* , “CO2 Photoreduction via Quantum Tunneling: Thin-TiO2-Coated GaP with Coherent Interface to Achieve Electron Tunneling” ,  ACS Catal., 2019, 9, 5668  (pdf) (SI)

134. Si-Fong Ma, Si-Da Huang, Zhi-Pan Liu* , “Dynamic Coordination of Cations and Catalytic Selectivity on Zn-Cr oxide Alloy during Syngas Conversion” ,  Nature Catal., 2019, 2, 671 (pdf) (SI)

133. Cheng Shang, Zhi-Pan Liu* , “Stochastic Surface Walking Method and Applications to Real Materials” , Chapter in ©Springer Nature Switzerland AG 2019, W. Andreoni, S. Yip (eds.), Handbook of Materials Modeling,
https://doi.org/10.1007/978-3-319-50257-1_75-1 （ pdf ) (invited chapter)

132. Si-Da Huang, Cheng Shang*, Pei-Lin Kang, Xiao-Jie Zhang, Zhi-Pan Liu* , “LASP: Fast Global Potential Energy Surface Exploration” ,  WIREs Comput Mol Sci., 2019, e1415  https://doi.org/10.1002/wcms.1415
pdf ) (invited software focus for LASP software)

131. Cheng Shang*, Si-Da Huang, Zhi-Pan Liu* , “Massively Parallelization Strategy for Material Simulation Using High-Dimensional Neural Network Potential” ,  J. Comp. Chem., 2019, 40, 1091 DOI: 10.1002/jcc.25636 pdf ) (invited article)

130. Xu Zhang, Jiao Sun, Guang-Feng Wei,* Zhi-Pan Liu, Hui-Min Yang, Kai-Min Wang,  Hong-Han Fei, “In Situ Generation of an N-Heterocyclic Carbene Functionalized Metal–Organic Framework by Postsynthetic Ligand Exchange: Efficient and Selective Hydrosilylation of CO2″ , Angew. Chem. Int. Ed., 2019, 58, 1 ( DOI: 10.1002/anie.201813064)

2018

129. Shu-Hui Guan, Cheng Shang*, Si-Da Huang, Zhi-Pan Liu* , “Two-Stage Solid-Phase Transition of Cubic Ice to Hexagonal Ice: Structural Origin and Kinetics” , J. Phys. Chem. C, 2018, 122, 29009 (10.1021/acs.jpcc.8b08896) ( pdf )

128. Si-Da Huang, Cheng Shang, Pei-Lin Kang, Zhi-Pan Liu* , “Atomic Structure of Boron Resolved using Machine Learning and Global Sampling
“,  Chem. Sci., 2018, 9, 8644 (DOI: 10.1039/C8SC03427C) ( pdf )( SI )

127. Guang-Feng Wei*, Lin-Ran Zhang, Zhi-Pan Liu* , “Group-VIII Transition Metal Boride as promising Hydrogen Evolution Reaction Catalysts “ ,  Phys. Chem. Chem. Phys., 2018, 20, 27752 ( pdf )

126. Si-Cong Ma, Si-Da Huang, Ya-Hui Fang, Zhi-Pan Liu* , “TiH Hydride Formed on Amorphous Black Titania: Unprecedented Active Species for Photocatalytic Hydrogen Evolution “,  ACS Catal., 2018, 8, 9711 ( pdf ) ( SI )

125. Dong Wang, Zhi-Pan Liu*, Wei-Ming Yang* , “Revealing the Size Effect of Platinum Cocatalyst for Photocatalytic Hydrogen Evolution on TiO2 Support: A DFT Study “,  ACS Catal., 2018, 8, 7270 ( pdf )

124. Ye-Fei Li*, Zhi-Pan Liu*, ”Active-Site Revealed for Water Oxidation on Electrochemically Induced d- MnO ₂ : Role of Spinel-to-layer Phase Transition”, J. Am. Chem. Soc., 2018, 140, 1783 ( pdf ) ( SI )

123. Si-Mong Ma, Si-Da Huang, Ya-Hui Fang, Zhi-Pan Liu* “Microporous Titania Crystals with Penta-Oxygen Coordination”, ACS Appl. Energy Mater., 2018, 1,22 ( pdf ) ( SI )

2017

122. Cheng Shang * , Xiao-Jie Zhang, Zhi-Pan Liu* , “Crystal Phase Transition of Urea: What Governs the Reaction Kinetics in Molecular Crystal Phase Transition”, Phys. Chem. Chem. Phys ., 2017,  19 , 32125  ( pdf ) (SI)

121. Yue-Yu Zhang, Li Lang, ;Hui-Jun Gu, Shi-You Chen, Zhi-Pan Liu, Hong-Jun Xiang, Xin-Gao  Gong, “Origin of the type-II band offset between rutile and anatase titanium dioxide: Classical and quantum-mechanical interactions between O ions”,  Physical Review B , 2017, 95, 155308

120.Zi-Fei Yuan, Wei-Na Zhao,  Zhi-Pan Liu* , Bo-Qing Xu,  “NaOH alone can be a homogeneous catalyst for selective aerobic oxidation of alcohols in water”,  J. Catal. , 2017, 353, 37

119. De-Yan  Sun, Cheng Shang,  Zhi-Pan Liu* , Xin-Gao  Gong, “ Intrinsic Features of an Ideal Glass”, Chin. Phys. Lett. , 2017,  34, 026402

118. Si-Da Huang, Cheng Shang, Xiao- Jie Zhang, Zhi-Pan Liu * , “Material Discovery by Combining Stochastic Surface Walking Global Optimization with Neural Network”, Chem. Sci., 2017, 8, 6327 ( pdf )( SI )

117. Xiao-Jie Zhang, Cheng Shang, Zhi-Pan Liu *, “Stochastic Surface Walking Reaction Sampling for Resolving Heterogeneous Catalytic Reaction Network: a Revisit to the Mechanism of Water-Gas Shift Reaction on Cu”, J. Chem. Phys., 2017, 147 , 152706 ( pdf )  (invited for special issue: Reaction Pathway)

116. Wen-Xiong  Song, Zhi-Pan Liu *, Li-Min  Liu, “Inherent Simple Cubic Lattice Being Responsible for Ultrafast Solid Phase Change of Ge2Sb2Te5″, J. Phys. Chem. Lett., 2017, 8, 2560 ( pdf ）（ SI ）

115.  Zi-Yang  Wei, Cheng Shang,  Xiao-Jie Zhang, Zhi-Pan Liu *, “Glassy nature and glass-to-crystal transition in binary metallic glass CuZr”, Phys. Rev. B,  2017, 95, 214111, ( pdf ）（SI）

114. Dong  Wang,  Zhi-Pan Liu*, Wei-Ming Yang*,” Proton Promoted Electron Transfer in Photocatalysis: Key Step for Photocatalytic Hydrogen Evolution on Metal/Titania Composites “, ACS Catal., 2017, 7, 2744 ( pdf )

113. Yao-Ping Xie, Xiao-Jie Zhang, Zhi-Pan Liu * , “Graphite to Diamond: Origin for Kinetics Selectivity”, J. Am. Chem. Soc., 2017, 139, 2545 （ pdf ）（ SI ）

112. Li-Min Zhang, Fang-ling Liu, Xue-Mei Sun, Guang-Feng Wei, Yang Tian* , Zhi-Pan Liu*, Rong Huang, Yan-Yan Yu, Hui-Sheng Peng*, “Engineering Carbon Nanotube Fiber for Real-Time Quantification of Ascorbic Acid Levels in a Live Rat Model of Alzheimer’s Disease”, Anal. Chem. , 2017, 89, 1831

111. Xiao-Jie Zhang,  Cheng Shang, Zhi-Pan Liu*, “Pressure-induced Silica Quartz Amorphization Studied by Iterative Stochastic Surface Walking Reaction Sampling”, Phys. Chem. Chem. Phys., 2017, 19 , 4725 ( pdf )( SI )

2016

110.  Shu-Hui  Guan, Xiao-Jie, Zhang, Zhi-Pan Liu *, “ Energy Landscape and Crystal-to-Crystal Transition of Ternary Silicate Mg ₂ SiO ₄ “, J. Phys. Chem. C , 2016, 120, 25110 ( pdf ) ( SI )

109.  Gui-Yang Zhang, Guang-Feng Wei, Zhi-Pan Liu,  Scott Oliver,  Hong-Han Fei, “A Robust Sulfonate-Based Metal-Organic Framework with Permanent Porosity for Efficient CO2 Capture and Conversion”, Chem. Mater. , 2016, 28, 6276

108.  Guang-Feng Wei,  Zhi-Pan Liu*, “Subnano Pt Particles from a First Principles Stochastic Surface Walking Global Search”, J. Chem. Theory Comput. , 2016, 12, 4698   DOI 10.1021/acs.jctc.6b00556 （ pdf ）（ SI ）

107.  Sheng-Cai Zhu,  Shu-Hui Guan,  Zhi-Pan Liu*, “Mechanism and Microstructures in Ga2O3 Pseudomartensitic Solid Phase Transition”, Phys. Chem. Chem. Phys. , 2016, 18, 18563 ( pdf ) ( SI )

106. Ye-Fei Li*,  Sheng-Cai Zhu,  Zhi-Pan Liu*, “Reaction Network of Layer-to-tunnel Transition of MnO2″, J. Am. Chem. Soc . , 2016, 138, 5371 ( pdf ) ( SI )

105.  Shu-Hui Guan, Zhi-Pan Liu*, “Anisotropic Kinetics of Solid Phase Transition from First Principles: Alpha-Omega Phase Transformation of Zr”, Phys. Chem. Chem. Phys. , 2016, 18, 4527 ( pdf )( SI )

104.  Ye-Fei Li*, Zhi-Pan Liu*, “Structure and Water Oxidation Activity of 3d Metal Oxides”, WIREs Comp. Mole. Sci. , 2016, 6, 47 ( pdf ) (invited advanced review)

2015

103. Sheng-Cai Zhu,  Song-Hai Xie, Zhi-Pan Liu*, “Nature of Rutile Nuclei in Anatase-to-Rutile Phase Transition”, J. Am. Chem. Soc . , 2015, 137, 11532( pdf ) ( SI ) ( Animation )

102. Xiao-Jie Zhang,   Zhi-Pan Liu*, “Variable-Cell Double-Ended Surface Walking Method for Fast Transition State Location of Solid Phase Transition”, J. Chem. Theory Comput. , 2015, 11, 4885 ( pdf )( SI )(VC-DESW method)

101. Shu-Hui Guan, Xiao-Jie Zhang, Zhi-Pan Liu*, “Energy Landscape of Zirconia Phase Transitions”, J. Am. Chem. Soc. , 2015, 137, 8010 (communication, pdf ) ( SI )

100. Sheng-Cai Zhu,  Shu-Hui Guan,  Wei-Na Zhao,  Zhi-Pan Liu*, “Atomic Structure of Heterophase Junction from Theoretical Prediction”, Top. Catal. , 2015, 58, 644 (invited review, pdf )

99. Wei-Na Zhao, Sheng-Cai Zhu,  Ye-Fei Li, Zhi-Pan Liu*,  “Three-phase Junction for Modulating Electron-Hole Migration in Anatase/Rutile Photocatalysts”, Chem. Sci. , 2015, 6, 3483 ( pdf ) ( SI )

98.  Hong-Ying Zhao, Guang-Feng Wei, Jun-Xia Gao, Zhi-Pan Liu*, Guo-Hua Zhao*, “Ultrasonic electrochemical reaction on boron-doped diamond electrode: Reaction pathway and theoretical mechanism”, ChemElectroChem , 2015, 2, 366 ( pdf )

97. Guang-Feng Wei,  Zhi-Pan Liu*, ” Restructuring and Hydrogen Evolution on Pt Nanoparticle”, Chem. Sci. , 2015, 6, 1485 ( pdf ) ( SI )

96. Xiao-Jie Zhang, Zhi-Pan Liu*, “Reaction Sampling and Reactivity Prediction Using Stochastic Surface Walking Method”, Phys. Chem. Chem. Phys. , 2015, 17, 2757 ( pdf ) ( SI )   (SSW-RS method)

95. Guang-Feng Wei, Cheng Shang,  Zhi-Pan Liu*, “Confined Platinum Nanopa rticle in Carbon Nanotube: Structure and Oxidation”, Phys. Chem. Chem. Phys. , 2015, 17, 2078 ( pdf ) ( SI)

94.  Cheng Shang,  Wei-Na Zhao, Zhi-Pan Liu*, “ Searching for New TiO2 Crystal Phases with Better Photoactivity”, J. Phys.: Condens. Matter , 2015, 27, 134203 ( pdf , invited for special issue on Theory for Solar Energy Material)

93. Ya-Hui Fang,  Zhi-Pan Liu*, “ First principles Tafel Kinetics of Methanol Oxidation on Pt(111)”, Surf. Sci. , 2015, 631, 42 (invited for Special Surface Science Issue Electrochemical Surface Science, pdf )

2014

92.  Ya-Hui Fang,   Zhi-Pan Liu*, “Tafel Kinetics of  Electrocatalytic Reactions: from Experiment to First Principles”, ACS Catal. , 2014, 4, 4364 (invited review, pdf )

91. Sheng-Cai Zhu, Song-Hai Xie*,  Zhi-Pan Liu*, “Design and Observation of Biphase TiO2 Crystal with Perfect Junction”, J. Phys. Chem. Lett. , 2014, 5, 3162( pdf ) ( SI )

90. Yi-Han Zhu*,  Jia-Ting He, Cheng Shang,  Xiao-He Miao, Jian-Feng, Huang,  Zhi-Pan Liu, ,  Hong-Yu Chen*,  Yu Han*,  “Chiral Gold Nanowires with Boerdijk-Coxeter-Bernal Structure”, J. Am. Chem. Soc. ,  2014,136,12746 ( pdf )

89. Qiang Chen, Guang-Feng Wei, Wen-Juan Tian, Hui Bai, Zhi-Pan Liu,  Hua-Jin Zhai, Si-Dian Li, “Quasi-planar aromatic B36 and B36− clusters: all-boron analogues of coronene”, Phys. Chem. Chem. Phys. , 2014, 16, 18282

88. Hua-Jin Zhai, Ya-Fan Zhao, Wei-Li Li, Qiang Chen, Hui Bai, Han-Shi Hu, Zachary A. Piazza, Wen-Juan Tian, Hai-Gang Lu, Yan-Bo Wu, Yue-Wen Mu, Guang-Feng Wei, Zhi-Pan Liu, Jun Li*, Si-Dian Li*, Lai-Sheng Wang*, “Observation of an All-Boron Fullenrene”, Nature Chem. , 2014, 6, 727 ( pdf ) – a nice example of SSW global structure prediction

87. Cheng Shang,  Xiao-Jie Zhang, Zhi-Pan Liu*, “Stochastic Surface Walking Method for Crystal Structure and Phase Transition Pathway Prediction”, Phys. Chem. Chem. Phys. , 2014, 16, 17845( pdf )  (SSW-Crystal method)

86. Jing Sun, Ya-Hui Fang,  Zhi-Pan Liu*, “Electrocatalytic Oxygen Reduction Kinetics on Fe-center of Nitrogen-doped Graphene”, Phys. Chem. Chem. Phys. , 2014, 16, 13733 (Invited article, pdf )

85. Ya-Hui Fang, Guang-Feng Wei, Zhi-Pan Liu*, “Constant-Charge Reaction Theory for Potential-Dependent Reaction Kinetics at Solid-Liquid Interface”, J. Phys. Chem. C , 2014, 118, 3629( pdf )

84. Wei-Na Zhao,   Zhi-Pan Liu*, “Mechanism and Active Site of Photocatalytic Water Splitting on Titania in Aqueous Surroundings”, Chem. Sci. , 2014, 5, 2256 ( pdf )

83.   Zhi-Jun Xu,  Yang Yang,  Zi-Qiu Wang, Donal  Mkhonto,  Cheng Shang,  Zhi-Pan Liu,  Qiang Cui,  Nita Sahai , “Small Molecule-Mediated Control of Hydroxyapatite Growth: Free Energy Calculations Benchmarked to Density Functional Theory”, J. Comput. Chem. , 2014,35, 70

2013

82. Cheng Shang, Zhi-Pan Liu* , “The recent development of automated methods for potential energy surface exploration”, SCIENTIA SINICA Chimica , 2013, 12, 1640 (in Chinese, invited review, pdf )

81. Xiao-Jie Zhang,  Cheng Shang,  Zhi-Pan Liu* , “Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions”, J. Chem. Theory Comput. , 2013, 9, 5745 ( pdf )   (DESW method)

80. Guang-Feng Wei,  Zhi-Pan Liu*, “Optimum Nanoparticles for Electrocatalytic Oxygen Reduction: The Size, Shape and New Design”, Phys. Chem. Chem. Phys. , 2013, 15, 18555 ( pdf )

79 . Jie-Ming Cui, Xiao-Jie Zhang, Guan-Jun Wang, Chao-Xian Chi,  Zhi-Pan Liu*,  Ming-Fei Zhou*, “InfraredPhotodissociation Spectroscopy of Mass SelectedHomoleptic Copper Carbonyl ClusterCations in the Gas Phase”, J. Phys. Chem. A , 2013, 117, 7810

78 ． Shao-Xiong Luo,  Lu Wei, Xin-Ha Zhang, MinHwee Lim, K. X. Vivian Lin, M. H. Valerie Yeo,  Wen-Hua Zhang *, Zhi-Pan Liu*,  David J. Young *, T. S. Andy Hor *, “Enhanced Emission and Analyte Sensing by Cinchonine Iridium(III) Cyclometalated Complexes Bearing Bent Diphosphine Chelators”, Organometallics , 2013,  32, 2908

77.  Xiao-Jie Zhang,  Cheng Shang,  Zhi-Pan Liu*, “From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material”, J. Chem. Theory Comput. , 2013, 9, 3252 ( pdf )  (Parallel SSW)

76. Jing Leng,  Wei-Guo Gao, Cheng Shang, Zhi-Pan Liu, “Efficient softest mode finding in transition states calculations”, J. Chem. Phys. , 2013, 138, 094110( pdf )

75. Ya-Hui Fang,  Guang-Feng Wei,  Zhi-Pan Liu *, “Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage and Tafel Kinetics”, J. Phys. Chem. C , 2013, 117, 7669( pdf )

74. Cheng Shang,  Zhi-Pan Liu *, “Stochastic Surface Walking Method for Structure Prediction and Pathway Searching”, J. Chem. Theory Comput. , 2013, 9, 1838 ( pdf )   (SSW method)

73. Ye-Fei Li, Zhi-Pan Liu*, “Dual Reaction Channels for Photocatalytic Oxidation of Phenylmethanol on Anatase ”, Phys. Chem. Chem. Phys. , 2013, 15,1082 ( pdf )

72. Ya-Hui Fang, Guang-Feng Wei, Zhi-Pan Liu*, “Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method”, Catal. Today , 2013, 202, 98 , (invited article,  pdf )   (DFT/CM-MPB method)

2012

71. Jie-Ming Cui, Xiao-Peng Xing, Chao-Xian Chi,  Guan-Jun Wang, Zhi-Pan Liu*, Ming-Fei Zhou*, “InfraredPhotodissociation Spectra of Mass-SelectedHomolepticDinuclearPalladium Carbonyl ClusterCations in the Gas Phase”,  Chin. J. Chem. , 2012, 30, 2131

70.   Zhe Wang, Lu Jiang,  Zhi-Pan Liu, C. R. Raymond Gan, Zhao-Lin Liu, Xin-Hai Zhang,  Jin Zhao, T. S. Andy Hor,  “Facile formation and redox of benzoxazole-2-thiolate-bridged dinuclear Pt(II/III) complexes”, Dalton Trans. , 2012, 41, 12568

69. Jing-Hua Guo,  Hong Zhang,  Zhi-Pan Liu, Xin-Lu Cheng, “Multiscale Study of Hydrogen Adsorption, Diffusion, and Desorption on Li-Doped Phthalocyanine Covalent Organic Frameworks ”, J. Phys.Chem.C , 2012, 116, 15908

68.   Chuan-Ming Wang, Yang-Dong Wang, Hong-Xing Liu, Zai-Ku Xie, Zhi-Pan Liu, “Theoretical insight into the minor role of paring mechanism in the methanol-to-olefins conversion within HSAPO-34 catalyst”,  Micro.Meso. Mater. , 2012, 158, 264.

67. Chao-Xian Chi, Jie-Ming Cui,  Xiao-Peng Xing, Guan-Jun Wang, Zhi-Pan Liu *, Ming-Fei Zhou*, “Infrared photodissociation spectroscopy of trigonalbipyramidal 19-electron Ni(CO)(5)(+)cation”,  Chem. Phys. Lett. , 2012, 542, 33

66. Dong Chen, Ya-Hui Fang, Zhi-Pan Liu*, “Searching for active binary rutile oxide catalyst for water splitting from first principles”, Phys. Chem. Chem. Phys. , 2012, 14, 16612 (invited article, pdf )

65. Cheng Shang,  Zhi-Pan Liu*, “Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process”, J. Chem. Theoy Comput. , 2012, 8, 2215 ( pdf ) (BP-CBD method)

64. Guang-Feng Wei, Ya-Hui Fang, Zhi-Pan Liu*, “First Principles Tafel Kinetics for Resolving Key Parameters in Optimizing Oxygen Electrocatalytic Reduction Catalyst”, J. Phys. Chem. C , 2012, 116, 12696 ( pdf )

2011

63.  Ye-Fei Li,  Zhi-Pan Liu*, “Particle Size, Shape and Activity for Photocatalysis onTitania Anatase Nanoparticles in Aqueous Surroundings”, J. Am. Chem. Soc. , 2011,133, 15743( pdf )

62.  Ya-Hui Fang, Zhi-Pan Liu*, “Mechanism of Oxygen Electro-Reduction on Au Modified Pt: Minimizing O Coverage and Pt Site Exposure towards Highly  Stable and Active Cathode”, J. Phys. Chem. C ,  2011, 115, 17508 ( pdf )

61. C heng Shang, Zhi-Pan Liu*, “Origin and Activity of Gold Nanoparticle as Aerobic Oxidation Catalyst in Aqueous Solution”, J. Am. Chem. Soc. ,2011, 133, 9938 ( pdf )

60. Zhi-Jian Yang, Ye-Fei Li, Qing-Bin Wu,  Ya-Hong Zhang, Zhi-Pan Liu*, Yi Tang*, “Layered Niobic Acid for Catalytic Hydration of Ethylene Oxide: in situ Self-Exfoliation and Acid Strength Adjustability”, J. Catal. , 2011, 280, 247 ( pdf )

59. Guang-Feng Wei, Zhi-Pan Liu*, “Towards Active and Stable Oxygen Reduction Cathode: A Density Functional Theory Survey on Pt2M skin alloys”, Energy Environ. Sci. , 2011 , 4, 1268(communication, pdf )

58. Chen Fan, Yi-An Zhu*, Xing-Gui Zhou, Zhi-Pan Liu*, “Catalytic hydrogenation of benzene to cyclohexene on Ru(0001) from density functional theory investigations”, Catal. Today , 2011, 160,234 (invited article,  pdf )

2010

57. Ya-Hui Fang,  Zhi-Pan Liu*, “Mechanism and Tafel Lines of Electro-oxidation of Water to Oxygen on RuO ₂ (110)”, J. Am. Chem. Soc. , 2010, 132,18214 ( pdf )  Selected by JACS beta Image Challenge

56. Ye-Fei Li, Zhi-Pan Liu*, Lu-Lu Liu, Wei-Guo Gao, “Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings ”, J. Am. Chem. Soc. , 2010,132, 1300 8 ( pdf )  (DFT/CM-MPB method)

55. Qi-Jun Hong, Zhi-Pan Liu*, “Mechanism of CO ₂ hydrogenation over Cu/ZrO ₂ (-212) interface from first-principles kinetics Monte Carlo simulations”, Surf. Sci. , 2010 , 604, 1869 ( pdf )

54.  Cheng Shang, Zhi-Pan Liu*, “Is Transition Metal Oxide a Must? Moisture-Assisted Oxygen Activation in CO Oxidation on Gold/γ-Alumina”, J. Phys. Chem. C , 2010 , 114, 16989 (invited article, pdf )

53. Xiao-Yan Han, Lip-Lin Koh, Zhi-Pan Liu*, Zhi-Qiang Weng*, T. S. Andy Hor*, “Must N-Heterocyclic Carbene be a Terminal Ligand?”, Organometallics , 2010,  29, 2403

52.   Ya-Hui Fang, Zhi-Pan Liu*, “Electrochemical reactions at the electrode/solution interface: Theory and applications to water electrolysis and oxygen reduction”, SCI. CHINA Chem. , 2010, 53, 543 (invited review, pdf )

51.   Qian-Lin Tang, Zhi-Pan Liu*, “Identification of Active Cu Phase in Water-gas Shift Reaction over Cu/ZrO2 from First Principles”, J. Phys. Chem. C , 2010, 114, 8423( pdf )

50. Cheng Shang, Zhi-Pan Liu*, “Constrained-Broyden-Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions” , J. Chem. Theory Comput. , 2010, 6, 1136 ( pdf ) (CBD method)

49.   Chuan-Ming Wang, Yang-Dong Wang, Hong-Xing Liu, Zai-Ku Xie*, Zhi-Pan Liu*, “Catalytic activity and selectivity of methylbenzenes in HSAPO-34 catalyst for the methanol-to-olefins conversion from first principles” , J. Catal. , 2010, 271, 386 ( pdf )

48. Ya-Hui Fang, Zhi-Pan Liu*, “Towards Anticorrosion Electrode: Sites-Selectivity and Self-Acceleration in Electrochemical Corrosion of Platinum”, J. Phys. Chem. C , 2010, 114, 4057 ( pdf )

47. Bin Peng, Hui-Fang Wang, Zhi-Pan Liu*, Wen-Bin Cai*, “Combined Surface-Enhanced Infrared Spectroscopy and First-Principles Study on Electro-Oxidation of Formic Acid at Sb-Modified Pt Electrodes”, J. Phys. Chem. C , 2010, 114, 3102 ( pdf )

2009

46. Hui-Fang Wang, Zhi-Pan Liu*, “Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model”, J. Phys. Chem. C , 2009, 113 , 1750 2 ( pdf )  (DFT/CM-MPB method)

45. Chuan-Ming Wang, Kang-Nian Fan, Zhi-Pan Liu*, “Oxide-supported single gold catalyst for selective hydrogenation of acrolein predicted from first principles”, J. Catal. , 2009, 266, 343 ( pdf )

44. Ya-Hui Fang,  Zhi-Pan Liu*, “Surface Phase diagram and Oxygen Coupling Kinetics on Flat and Stepped Pt Surfaces under Electrochemical Potentials”, J. Phys. Chem. C , 2009, 113, 9765 ( pdf )

43. Qian-Lin Tang,  Qi-Jun Hong, Zhi-Pan Liu*,“CO ₂ Fixation into Methanol at Cu/ZrO ₂ interface from First Principles Kinetic Monte Carlo” , J. Catal. , 2009, 263, 114 ( pdf )

42.  Chuan-Ming Wang, Yang-Dong Wang, Zai-Ku Xie*, Zhi-Pan Liu*, “Methanol to Olefin Conversion on HSAPO34 zeolite from Periodic Density Functional Theory Calculations: A Complete Cycle of Side-chain Hydrocarbon Pool Mechanism”, J. Phys. Chem. C , 2009, 113, 4584 ( pdf )

2008

41.   Guo-Liang Song, Zhen-Hua Li, Zhi-Pan Liu, Xiao-Ming Cao, Wen-Ning Wang,  Kang-Nian Fan, Yao-Ming Xie, Henry F. Schaefer, “Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules” , J. Chem. Theory Comput. , 2008, 4, 2049–2056

40.   Hui-Fang Wang, Zhi-Pan Liu*, “Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving Complex Reaction Network”, J. Am. Chem. Soc. , 2008, 130,10996 ( pdf )  (CBM method)

39.   Jia Chen, Zhi-Pan Liu*, “Origin of selectivity switch in Fischer-Tropsch synthesis over Ru and Rh from First-principles statistical mechanics studies”, J. Am. Chem. Soc. , 2008,130, 7929 ( pdf )

38. Qiang Zhao, Lei Li, Fu-You Li*, Meng-Xiao Yu, Zhi-Pan Liu*, Tao Yi,  Chun-Hui Huang*, “Aggregation-induced phosphorescent emission (AIPE) of iridium(III) complexes”, Chem. Commun. , 2008, 6, 685

37.   Guo-Liang Dai, Zhi-Pan Liu, Wen-Ning Wang, Jing Lu, Kang-Nian Fan,  “Oxydative Dehydrogenation of Ethane over V2O5(001): A  Periodic Density Functional Theory Study“, J. Phys. Chem. C , 2008, 112, 3719

2007

36.   Ian M. Lane,  Zhi-Pan Liu, David A. King, Heike Arnolds, “Ultrafast Vibrational Dynamics of NO and CO Adsorbed on an Iridium Surface”, J. Phys. Chem. C , 2007, 111, 14198

35.  Chuan-Ming Wang, Kang-Nian Fan, Zhi-Pan Liu*, “Insight into the Synergetic Effect in Ternary Gold-Based Catalysts: Ultra-stability and High Activity of Au on Alumina Modified Titania”, J. Phys. Chem. C , 2007, 111, 13539 ( pdf )

34.  Hui-Fang Wang, Zhi-Pan Liu*, “Selectivity of Direct Ethanol Fuel Cell Dictated by a Unique Partial Oxidation Channel”, J. Phys. Chem. C, 2007, 111, 12157 ( pdf )

33. Zhi-Qiang Weng, Shihui Teo, Zhi-Pan Liu*, T. S. Andy Hor, “A strange nickel(I)-nickel(0) binuclear complex and its unexpected ethylene oligomerization”, Organometallics , 2007, 26, 2950

32 . Jia Zhou, Fei Xiao, Zhi-Pan Liu, Kang-Nian Fan, “Coaxial alkaline-earth dimetal units sandwiched between hydrosilver compounds: A DFT Study”, J. Mol. Stru.-Theochem , 2007, 808, 163

31. Chuan-Ming Wang, Kang-Nian Fan, Zhi-Pan Liu*, “ Origin of Oxide Sensitivity in Gold-Based Catalysts: A First Principle Study of CO Oxidation over Au Supported on Monoclinic and Tetragonal ZrO2”, J. Am. Chem. Soc. 2007, 129, 2642 ( pdf )

2006

30. Ian M. Lane, David A. King, Zhi-Pan Liu, Heike Arnolds, “Real-time observation of non-adiabatic surface  dynamics: The first picosecond in the dissociation of NO on iridium”, Phys. Rev. Lett. , 2006,97, 186105 ( pdf )

29. Zhi-Pan  Liu*, Chuang-Ming Wang, Kang-Nian Fan, “ Single Au Atoms in Heterogeneous Catalysis: Selective 1,3-Butadiene Hydrogenation Over Au/ZrO ₂ ”, Angew. Chem. Int. Ed. , 2006, 45, 6865 ( pdf )

28.  Hui Fu, Zhi-Pan Liu, Zhen-Hua Li, Wen-Ning Wang, Kang-Nian Fan,  “Periodic Density Functional Theory Study of Propane Oxidative Dehydrogenation over V ₂ O ₅ (001) surface”, J. Am. Chem. Soc. , 2006, 128, 11114 ( pdf )

27. Zhi-Pan Liu*, “CO oxidation on Au/TiO _x /Mo{112}: Structure Characterization and Catalytic Activity studied using ab initio calculations”, Phys. Rev. B , 2006, 73, 233410 ( pdf )

26. Shuang Zhao, Zhen-Hua Li, Wen-Ning Wang, Zhi-Pan Liu, Kang-Nian Fan, Yao-Ming Xie,  Henry F Schaefer, “Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag-n (n <= 4) ”, J. Chem. Phys. , 2006, 124, 184102

25.  Shuang Zhao, Zhi-Pan Liu, Zhen-Hua Li, Wen-Ning Wang, Kang-Nian  Fan, “Density Functional Study of Small Neutral and Charged Silver Cluster Hydrides”, J. Phys. Chem  A ,  2006, 110, 11537

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Publications During Postdoc and Ph.D

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2005

24.  Tian-Fu Zhang, Zhi-Pan Liu, S. M. Driver, S. J. Pratt,  S. J. Jenkins, D. A. King, “ Stabilising CO on Au with NO2: electronegative species as promoters on coinage metals?”, Phys. Rev. Lett. , 2005, 95, 266102. ( pdf )

23. Zhi-Pan Liu, Stephen John Jenkins, David A. King, “Origin and Activity of Oxidised Gold in Water-Gas-Shift Catalysis”, Phys. Rev. Lett. , 2005, 94, 196102 ( pdf )

22.  Sabyasachi Khatua，Zhi-Pan Liu，David A. King, “NO restructuring of surface Ir and bond formation to preadsorbed O on Ir{100} at 95 K”, Surf. Sci. , 2005, 584, 214 ( pdf )

2004

21. Zhi-Pan Liu* , “Chemical Reactions on Surfaces and Interfaces from first principles: Theory and its application”, Pure Appl. Chem. , 2004,76, 2069( pdf )

20. Zhi-Pan Liu,  P. Hu,  “CO oxidation and NO reduction on metal surfaces: Density functional theory investigations”, Top. Catal. , 2004, 28, 71 ( pdf )

19. Zhi-Pan Liu, Stephen John Jenkins, David A. King, “Role of Nanostructured Dual-oxide Supports in Enhanced catalytic activity: Theory of CO Oxidation over Au/IrO ₂ /TiO ₂ ”, Phys. Rev. Lett. , 2004, 93, 156102 ( pdf )

18.  Xue-Qing Gong, Zhi-Pan Liu, Rasmita Raval, P. Hu, “A Systematic Study of CO Oxidation on Metals and Metal Oxides: Density Functional Theory Calculations”, J. Am. Chem. Soc. , 2004, 126, 8( pdf )

17. Zhi-Pan Liu, Stephen J. Jenkins, David A. King, “Car exhaust catalysis from first principles: Selective NO reduction under excess O ₂ conditions on Ir”, J. Am. Chem. Soc. , 2004, 126, 10746. ( pdf )

16. Zhi-Pan Liu, Stephen J. Jenkins, David A. King, “Why is sliver catalytically active for NO reduction? A unique pathway via an inverted (NO) ₂ dimer”, J. Am. Chem. Soc. , 2004, 126, 7336. ( pdf )

15.  Robin J. Mukerji,  Amandeep S. Bolina, Wendy A Brown, Zhi-Pan Liu, P. Hu, “The temperature dependence of the adsorption of NO on Pt{211}:  a RAIRS and DFT investigation”, J. Phys. Chem. B , 2004, 108, 289 ( pdf )

2003

14. Zhi-Pan Liu, Xue-Qing Gong, J. Kohanoff, C. Sanchez, P. Hu,  “Catalytic Role of Metal Oxides in Gold-based Catalysts: A First Principles Study of CO Oxidation on TiO ₂ Supported Au”, Phys. Rev. Lett. , 2003, 91, 266102 ( pdf )

13. Zhi-Pan Liu, P. Hu, “General Rules for Predicting Where a Catalytic Reaction Should Occur on Metal Surfaces: A Density Functional Theory Study of C-H and C-O Bond Breaking/Making on Flat, Stepped and Kinked Metal Surfaces”, J. Am. Chem. Soc. , 2003, 125, 1958 ( pdf )

12.  Angelos Michaelides,   Zhi-Pan Liu,  C. J. Zhang, Ali Alavi, David A King,  P. Hu, “Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces”, J. Am. Chem. Soc. , 2003, 125, 3704 ( pdf )

11. Zhi-Pan Liu, Stephen J Jenkins, David A King, “Step-enhanced selectivity of NO reduction on platinum-group metals”, J . Am. Chem. Soc. , 2003, 125, 14660 ( pdf )

10. Zhi-Pan Liu, P. Hu, Ming-Hsien Lee, “Insight into association reactions on metal surfaces: Density functional theory studies of hydrogenation reactions on Rh(111)”, J. Chem. Phys. , 2003, 119, 6282 ( pdf )

2002

9. Zhi-Pan Liu, P . Hu, “A Density Functional Theory Study on the Active Center of Fe-Only Hydrogenase: Characterization and Electronic Structure of the Redox States”, J. Am. Chem. Soc. , 2002, 124, 5175 ( pdf )

8. Zhi-Pan Liu, P. Hu, Ali Alavi, “Catalytic Role of Gold in Gold-Based Catalysts: A Density Functional Theory Study on the CO Oxidation on Gold”, J. Am. Chem. Soc. , 2002, 124, 14770 ( pdf )

7. Zhi-Pan Liu, P. Hu, “A New Insight into Fischer-Tropsch Synthesis”, J. Am. Chem. Soc. , 2002, 124, 11568 ( pdf )

6. Zhi-Pan Liu, P. Hu, “Mechanism of H ₂ metabolism on Fe-only hydrogenases”, J. Chem. Phys. , 2002, 117, 8177 ( pdf )

2001

5. Zhi-Pan Liu, P. Hu, “An insight into alkali promotion: A density functional theory study of CO dissociation on K/Rh(111)”, J. Am. Chem. Soc. , 2001, 123, 12596 ( pdf )

4. Zhi-Pan Liu, P. Hu, “General trends in COdissociation on transition metal surfaces”, J. Chem. Phys. , 2001, 114, 8244 ( pdf )

3. Zhi-Pan Liu, P. Hu, “General trends in the barriers of catalytic reactions on transition metal surfaces”, J. Chem. Phys. , 2001, 115, 4977 ( pdf )

2. Chang-Jun Zhang,  Zhi-Pan Liu, P. Hu, “Stepwise addition reactions in ammonia synthesis: A first principles study”, J . Chem. Phys. , 2001, 115, 609 ( pdf )

1. Zhi-Pan Liu, P. Hu, Ali Alavi, “Mechanism for the high reactivity of CO oxidation on a ruthenium–oxide”, J. Chem. Phys. , 2001, 114, 5956 ( pdf )