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Jie-Qiong Li*, Jin-Yuan Hu, Jun Cheng*, Water effect on the band edges of anatase TiO 2 surfaces: A theoretical study on charge migration across surface heterojunctions and facet-dependent photoactivity, Phys. Chem. Chem. Phys 2023, 25, 29143-29154. (DOI: 10.1039/D3CP03662F)
Xiao-Hui Yang, Pei-Bin Kang, Fan-Jie Xu, Yu-Cheng Jin, Yu-Hang Tang, Yan-Yi Su, Jiang-Pen Qiu, Jun Cheng*, Artificial intelligence and computational chemistry: a new perspective for electroplating-surface-interface research, Sci China Chem 2023, 53, 1940-1953. (DOI: 10.1360/SSC-2023-0142)
Feng Wang, Yan Sun, and Jun Cheng*, Switching of Redox Levels Leads to High Reductive Stability in Water-in-Salt Electrolytes, J. Am. Chem. Soc 2023, 145, 4056-4064. (DOI: 10.1021/jacs.2c11793)
Jie-Qiong Li , Yan Sun and Jun Cheng*, Theoretical investigation on water adsorption conformations at aqueous anatase TiO2/water interfaces, J. Mater. Chem. A 2023, 11, 943-952. (DOI: 10.1039/D2TA07994A)
Xiaojian Wen#, Xue-Ting Fan#, Xiangfeng Jin, and Jun Cheng*, Band Alignment of 2D Material-Water Interfaces, J. Phys. Chem. C 2023, 127, 4132-4143. (DOI: 10.1021/acs.jpcc.3c00220)
Yongbin-Zhuang, Jun Cheng*, Deciphering the Anomalous Acidic Tendency of Terminal Water at Rutile(110)-Water Interfaces, J. Phys. Chem. C 2023, 127, 10532-10540. (DOI: 10.1021/acs.jpcc.3c01870)
Jia-Bo Le#, Ao Chen#, Yongbo Kuang, and Jun Cheng*, Molecular understanding of cation effects on double layer and its significance to CO-CO dimerization, NATL SCI REV, 2023, 10, . (DOI: 10.1093/nsr/nwad105)
Xue-Ting Fan#, Xiao-Jian Wen#, Yong-Bin Zhuang, Jun Cheng*, Molecular insight into the GaP(110)-water interface using machine learning accelerated molecular dynamics, J. Energy Chem. 2023, 82, 239-247. (DOI: 10.1016/j.jechem.2023.03.013)
Yong-Bin Zhuang, and Jun Cheng*, Band Alignment of Metal/Oxides-Water Interfaces Using Ab Initio Molecular Dynamics, J. Electrochem. 2023, 29, 1-9. (DOI: 10.13208/j.electrochem.2216001)
Feng Wang, and Jun Cheng*, Understanding the solvation structures of glyme-based electrolytes by machine learning molecular dynamics, J. Struct. Chem. 2023, 42, 100091. (DOI: 10.1016/j.cjsc.2023.100061)
Yu-Xin Guo, Yong-Bin Zhuang*, Jueli Shi, and Jun Cheng*, ChecMatE: A workflow package to automatically generate machine learning potentials and phase diagrams for semiconductor alloys, J. Chem. Phys. 2023, 159, 94801. (DOI: 10.1063/5.0166858)
Yan Sun, Cheng-Rong Wu, Tian-Yi Ding, Jian Gu, Jia-Wei Yan*, Jun Cheng*, and Kelvin H. L. Zhang*, Direct observation of the dynamic reconstructed active phase of perovskite LaNiO3 for the oxygenevolution reaction, Chem. Sci. 2023, 14, 5906-5911. (DOI: 10.1039/d2sc07034k)
Fu-Qiang Gong, Yu-Xin Guo, Qi-Yuan Fan*, Jun Cheng*, Dynamic catalysis of sub-nanometer metal clusters in oxygen dissociation, Next Nanotechnology, 2023, 1, 100002. (DOI: 10.1016/j.nxnano.2023.100002)
Xiang-Ying Li#, Xiang-Feng Jin#, Xiao-Hui Yang#, Xue Wang, Jia-Bo Le* and Jun Cheng*, Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes, J. Chem. Phys. 2023, 158, 84701. (DOI: 10.1063/5.0139534)
Cheng-Rong Wu, Yan Sun, XiaO-Jian Wen, Jia-Ye Zhang, Liang Qiao, Jun Cheng*, Kelvin H.L. Zhang*, Adjusting oxygen vacancies in perovskite LaCoO3 by electrochemical activation to enhance the hydrogen evolution reaction activity in alkaline condition, J Energy Chem. 2023, 76, 226-232. (DOI: 10.1016/j.jechem.2022.08.035)
Yirong Gao, Jianxing Huang, Jun Cheng* & Shou-Hang Bo*, Correlate phonon modes with ion transport via isotope substitution, Sci China Chem 2023, 66, 768-777. (DOI: 10.1007/s11426-022-1488-9)
Sheng Lin, Jun-Bo Ma, Jiang-Jian Fu, Lan Sun*, Hua Zhang*, Jun Cheng*, and Jian-Feng Li, Constructing the Vo-TiO2/Ag/TiO2 Heterojunction for Efficient Photoelectrochemical Nitrogen Reduction to Ammonia, J. Phys. Chem. C 2023, 127, 1345-1354. (DOI: 10.1021/acs.jpcc.2c08279)
Yao-Hui Wang, Xin Jin, Minmin Xue, Mao-Feng Cao, Fan Xu, Gao-Xiang Lin, Jia-Bo Le, Wei-Min Yang, Zhi-Lin Yang, Yang Cao, Yinghui Zhou, Weiwei Cai, Zhuhua Zhang, Jun Cheng*, Wanlin Guo, and Jian-Feng Li*, Characterizing surface-confined interfacial water at graphene surface by in situ Raman spectroscopy, Joule 2023, 7, 1652-1662. (DOI: 10.1016/j.joule.2023.06.008)
Zhenming Cao, Huiqi Lia, Qiyuan Fan, Zhantao Liu, Zitao Chen, Yunchao Sun, Jinyu Ye , Maofeng Cao, Cong Shen, Yaqi Jiang, Miaofang Chi, Jun Cheng*, Hailong Chen*, Zhaoxiong Xie*, Younan Xia, Interstitial carbon atoms enhance both selectivity and activity of rhodium catalysts toward C-C cleavage in direct ethanol fuel cells, Nano Energy 2023, 113, . (DOI: 10.1016/j.nanoen.2023.108597)
Chao Zhang*, Jun Cheng*, Yiming Chen, Maria K Y Chan, Qiong Cai, Rodrigo P Carvalho, Cleber F N Marchiori, Daniel Brandell, C Moyses Araujo, Ming Chen, Xiangyu Ji, Guang Feng, Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne, oshihiko Mandai, Tomooki Hosaka, Mirna Alhanash, Patrik Johansson, Yunze Qiu, Hai Xiao, Michael H Eikerling, Ryosuke Jinnouchi, Marko M Melander, Georg Kastlunger, Assil Bouzid, Alfredo Pasquarello, Seung-Jae Shin, Minho M Kim, Hyungjun Kim, Kathleen Schwarz, Ravishankar Sundararaman, 2023 Roadmap on molecular modelling of electrochemical energy materials, JPhys energy 2023, 5, 41501. (DOI: 10.1088/2515-7655/acfe9b)
Lanping Zeng, Weiying Song, Xiangfeng Jin, Quanfeng He, Lianhuan Han*, Yuan-fei Wu, Corinne Lagrost, b Yann Leroux, Philippe Hapiot, Yang Cao*, Jun Cheng and Dongping Zhan*, Electrochemical regulation of the band gap of single layer graphene: from semimetal to semiconductor, Chem. Sci. 2023, 14, 4500-4505. (DOI: 10.1039/D2SC06800A)
Lijun Zhou, Chongyang Yang, Xiaohui Yang, Jie Zhang, Cong Wang, Wei Wang, Mengyan Li, Xiangchao Lu, Ke Li, Huiping Yang, Han Zhou, Jiajia Chen, Dongping Zhan, Vladimir I. Fal'ko, Jun Cheng, Zhongqun Tian, Andre K. Geim, Yang Cao*, Sheng Hu*, Angstrom‐Scale Electrochemistry at Electrodes with Dimensions Commensurable and Smaller than Individual Reacting Species, Angew. Chem. Int. Ed. 2023, 62, e202314537. (DOI: 10.1002/anie.202314537)
Jun Cheng, Weili Dai, Feixue Gao*, Tao Hang, Rui Huang, Chong Wang, Shenglin Ma, Wenjing Hong, Qing Zhao, Jun Chen, Qilong Ren, Junlin Yang, Shigang Sun*, Fundamentals of interface science for electronically electroplated in chip manufacturing: a review of the 341st "shuangqing forum", Sci China Chem 2023, 53, 1803-1811. (DOI: 10.1360/SSC-2023-0184)
Qi-Yuan Fan#, Jing-Li Liu#, Fu-Qiang Gong, Ye Wang and Jun Cheng*, Structural dynamics of Ru cluster during nitrogen dissociation in ammonia synthesis, Physical Chemistry Chemical Physics, 2022, 24, 10820-10825. (DOI: 10.1039/D2CP00678B)
Yong-Bin Zhuang#, Rui-Hao Bi#, Jun Cheng*, Resolving the odd-even oscillation of water dissociation at rutile TiO2(110)-water interface by machine learning accelerated molecular dynamics, J. Chem. Phys. 2022, 157, 164701. (DOI: 10.1063/5.0126333)
Ao Chen, Jia-Bo Le*, Yongbo Kuang, Jun Cheng*, Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics, J. Chem. Phys. 2022, 157, 094702 (JCP editors' pick). (DOI: 10.1063/5.0100678)
Juan-Juan Sun#, Qi-Yuan Fan#, Xin Jin, Jing-Li Liu, Tong-Tong Liu, Bin Ren, and Jun Cheng*, Size-dependent phase transitions boost catalytic activity of sub-nanometer gold clusters, J. Chem. Phys. 2022, 156, 144304. (DOI: 10.1063/5.0084165)
Feng Wang, Jun Cheng*, Automated Workflow for Computation of Redox Potentials, Acidity Constants and Solvation Free Energies Accelerated by Machine Learning, J. Chem. Phys. 2022, accepted, . (DOI: 10.1063/5.0098330)
Min Lin, Riqiang Fu, Yuxuan Xiang, Yong Yang*, Jun Cheng*, Combining NMR and molecular dynamics simulations for revealing the alkali-ion transport in solid-state battery materials, Current Opinion in Electrochemistry, 2022, 35, 101048. (DOI: 10.1016/j.coelec.2022.101048)
Chengrong Wu, Yan Sun, Zhenni Yang, Jinyuan Hu, Tian-Yi Ding, Jun Cheng*, and Kelvin H. L. Zhang*, Tuning the Spin State of Co3+ by Crystal Facet Engineering for Enhancing the Oxygen Evolution Reaction Activity, Chemistry of Materials, Chemistry of Materials, 2022, 34, 10509-10516. (DOI: 10.1021/acs.chemmater.2c02574)
Xue-Ting Fan, Xiao-Jian Wen, and Jun Cheng*, Aligning Electronic Energy Levels in Pyridine-Assisted CO2 Activation at the GaP(110)/Water Interface Using Ab Initio Molecular Dynamics, ACS Catal. 2022, 12, 12521-12529. (DOI: 10.1021/acscatal.2c04121)
Feng Wang, Jun Cheng*, Unraveling the origin of reductive stability of super-concentrated electrolytes from first principles and unsupervised machine learning, Chemical Science, 2022, 13, 11570-11576. (DOI: 10.1039/d2sc04025e)
Min Lin, Jingfang Xiong, Mintao Su, Feng Wang, Xiangsi Liu, , Yifan Hou, Riqiang Fu, Yong Yang*, Jun Cheng*, A machine learning protocol for revealing ion transport mechanisms from dynamic NMR shifts in paramagnetic battery materials, Chemical Science, 2022, accepted, . (DOI: 10.1039/d2sc01306a)
Xiao-Hui Yang, Marco Papasizza, Angel Cuesta*, and Jun Cheng* , Water-In-Salt Environment Reduces the Overpotential for Reduction of CO2 to CO2_ in Ionic Liquid/Water Mixtures, ACS Catalysis, 2022, 12, 6770-6780. (DOI: 10.1021/acscatal.2c00395)
Lang Li, Yun-Pei Liu, Jia-Bo Le*, Jun Cheng*, Unraveling molecular structures and ion effects of electric double layers at metal water interfaces, Cell Reports Physical Science, 2022, 3, 100759. (DOI: 10.1016/j.xcrp.2022.100759)
Jie-Qiong Li, Ling-Yi Meng*, Jun Cheng*, Thermodynamic Condition for the Nernstian Response of the Flatband Potential of the Metal Oxide Semiconductor: A Theoretical Study, J. Phys. Chem. C, 2022, 126, 578-587. (DOI: 10.1021/acs.jpcc.1c07625)
Tang Yang, Chengyong Yang, Jiabo Le, Zhiyong Yu, Lingzheng Bu*, Leigang Li, Shuxing Bai, Qi Shao, Zhiwei Hu, Chih-Wen Pao, Jun Cheng*, Yonggang Feng, Xiaoqing Huang*, Atomically isolated Pd sites within Pd-S nanocrystals enable trifunctional catalysis for direct, electrocatalytic and photocatalytic syntheses of H2O2, Nano Research, 2022, 15(3), 1861-1867. (DOI: 10.1007/s12274-021-3786-0)
Jincan Kang, Qi-Yuan Fan, Wei Zhou, Qinghong Zhang, Shun He, Liangxu Yue, Yu Tang, Luan Nguyen, Xiang Yu, Yong You, Haohao Chang, Xi Liu*, Liwei Chen, Yuefeng Liu, Franklin Tao*, Jun Cheng*, Ye Wang*, Iridium boosts the selectivity and stability of cobalt catalysts for syngas to liquid fuels, Chem, 2022, accepted, None. (DOI: 10.1016/j.chempr.2021.12.016)
Jia-Bo Le, Ao Chen, Lang Li, Jing-Fang Xiong, Jinggang Lan, Yun-Pei Liu, Marcella Iannuzzi, Jun Cheng*, Modeling Electrified Pt(111)-H_ad/Water Interfaces from Ab Initio Molecular Dynamics, JACS Au, 2021, 1, 569-577. (DOI: 10.1021/jacsau.1c00108)
Qi-Yuan Fan, Zhong-Hao Shi, Ye Wang, Jun Cheng*, Charge State Dependence of Phase Transition Catalysis of Dynamic Cu Clusters in CO2 Dissociation, J. Phys. Chem. C, 2021, 125, 27615-27623. (DOI: 10.1021/acs.jpcc.1c08970)
Xiao-Hui Yang, Yong-Bin Zhuang, Jia-Xin Zhu, Jia-Bo Le, Jun Cheng*, Recent progress on multiscale modeling of electrochemistry, Wiley Interdisciplinary Reviews-Computational Molecular Science, 2021, 12(1), e1559. (DOI: 10.1002/wcms.1559)
Jia-Bo Le, Xiao-Hui Yang, Yong-Bin Zhuang, Mei Jia, Jun Cheng*, Recent Progress toward Ab Initio Modeling of Electrocatalysis, J. Phys. Chem. Lett. 2021, 12(37), 8924-8931. (DOI: 10.1021/acs.jpclett.1c02086)
Qi-Yuan Fan, Ye Wang, Jun Cheng*, Size-Sensitive Dynamic Catalysis of Subnanometer Cu Clusters in CO2 Dissociation, J. Phys. Chem. Lett. 2021, 12(16), 3891-3897. (DOI: 10.1021/acs.jpclett.1c00506)
Jia-Bo Le, Jun Cheng*, Modeling electrified metal/water interfaces from ab initio molecular dynamics: Structure and Helmholtz capacitance, Curr Opin Electrochem, 2021, 27, 100693. (DOI: 10.1016/j.coelec.2021.100693)
Xiao-Hui Yang, Angel Cuesta*, Jun Cheng*, The energetics of electron and proton transfer to CO2 in aqueous solution, Phys. Chem. Chem. Phys. 2021, 23(38), 22035-22044. (DOI: 10.1039/d1cp02824c)
Jia-Xin Zhu, Jia-Bo Le, Marc T. M. Koper, Katharina Doblhoff-Dier*, Jun Cheng*, Effects of Adsorbed OH on Pt(100)/Water Interfacial Structures and Potential, J. Phys. Chem. C, 2021, 125(39), 21571-21579. (DOI: 10.1021/acs.jpcc.1c04895)
Xiang-Ying Li, Ao Chen, Xiao-Hui Yang, Jia-Xin Zhu, Jia-Bo Le*, Jun Cheng*, Linear Correlation between Water Adsorption Energies and Volta Potential Differences for Metal/water Interfaces, J. Phys. Chem. 2021, 12, 7299-7304. (DOI: 10.1021/acs.jpclett.1c02001)
Mei Jia, Chao Zhang*, Jun Cheng*, Origin of Asymmetric Electric Double Layers at Electrified Oxide/ Electrolyte Interfaces, J. Phys. Chem. Lett. 2021, 12, 4616-4622. (DOI: 10.1021/acs.jpclett.1c00775)
Hai-Hong Zheng#, Yi-Zhen Lu#,Kai-Hang Ye#, Jin-Yuan Hu, Shuai Liu, Jia-Wei Yan, Yu Ye, Yu-Xi Guo, Zhan Lin , Jun Cheng*, Yang Cao*, Atomically thin photoanode of InSe/graphene heterostructure, Nature Commun. 2021, 12, 91. (DOI: 10.1038/s41467-020-20341-7)
Min Lin#, Xiangsi Liu#, Yuxuan Xiang, Feng Wang, Yunpei Liu, Riqiang Fu, Jun Cheng*, Yong Yang*, Unravelling the Fast Alkali-ion Dynamics in Paramagnetic Battery Materials Combined with NMR and Deep-Potential Molecular Dynamics Simulation, Angew. Chem. Int. Ed. 2021, 60, 12547-12553. (DOI: 10.1002/anie.202102740)
Xiaoli Jia, Jingang Jiang, Shihui Zou, Lu Han, Haiyin Zhu, Qing Zhang, Yue Ma, Peng Luo, Peng Wu, Alvaro Mayoral*, Xinbao Han*, Jun Cheng*, Shunai Che*, Library Creation of Ultrasmall Multi-metallic Nanoparticles Confined in Mesoporous MFI Zeolites, Angew. Chem. Int. Ed. 2021, 60(26), 14571-14577. (DOI: 10.1002/anie.202103007)
Shanshan Dong#, Jinyuan Hu#, Shucai Xia#, Binli Wang, Zhiqiang Wang, Tianjun Wang, Wei Chen, Zefeng Ren, Hongjun Fan, Dongxu Dai, Jun Cheng*, Xueming Yang, Chuanyao Zhou*, Origin of the Adsorption-State-Dependent Photoactivity of Methanol on TiO2(110), ACS Catal. 2021, 11, 2620-2630. (DOI: 10.1021/acscatal.0c03930)
Gaoliang Fu, Weiwei Li, Jia-ye Zhang , Mengsha Li, Changjian Li, Ning Li, Qian He, Shibo Xi, Dongchen Qi, Judith L. MacManus-Driscoll, Jun Cheng*, Kelvin Hongliang Zhang*, Facilitating the deprotonation of OH to O through Fe4+-induced itates in Perovskite LaNiO3 enables a fast Oxygen evolution reaction, Small, 2021, 17, 2006930. (DOI: 10.1002/smll.202006930)
Min Lin, Xuerui Yang, Xi Zheng, Jianming Zheng, Jun Cheng*, Yong Yang*, Initial Stages of Oxidation Reactions of Ethylene Carbonate and Fluoroethylene Carbonate on LixCoO2 Surfaces: A DFT Study, Journal of The Electrochemical Society, 2021, 168(5), 20805. (DOI: 10.1149/1945-7111/abb9cd)
Dongzheng Wu, Zhipeng Wen, Hongbei Jiang, Hang Li, Yichao Zhuang, Jiyang Li, Yang Yang, Jing Zeng*, Jun Cheng*, and Jinbao Zhao*, Ultralong-Lifespan Magnesium Batteries Enabled by the Synergetic Manipulation of Oxygen Vacancies and Electronic Conduction, ACS Appl. Mater. Interfaces, 2021, 13, 12049_12058. (DOI: 10.1021/acsami.1c00170)
J.-X. Huang, L.-F. Zhang, H. Wang, J.-B. Zhao*, J. Cheng*, W.-N. E*, Deep Potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors, J. Chem. Phys. 2021, 154, 9094703. (DOI: 10.1063/5.0041849)
Junyu Zhang, Youhong Jiang, Qiyuan Fan#, Mi Qu, Nana He, Junxian Deng, Yue Sun, Jun Cheng*, Hong-Gang Liao*, Shi-Gang Sun*, Atomic Scale Tracking of Single Layer Oxide Formation: Self-Peeling and Phase Transition in Solution, Small Methods, 2021, 5(7), 20001234. (DOI: 10.1002/smtd.202001234)
Zhisen Li, Xiaojian Wen, Fengjiao Chen, Qiuyue Zhang, Qinghua Zhang, Lin Gu, Jun Cheng, Binghui Wu*, Nanfeng Zheng, Hexagonal Nickel as a Highly Durable and Active Catalyst for Hydrogen Evolution, ACS Catal. 2021, 11(14), 8798_8806. (DOI: 10.1021/acscatal.1c01805)
X. C. Huang, W.-W. Li, S. Zhang, F. E. Oropeza, G. Gorni, V. A. de la Peña-O’hea, T.-L. Lee, M. Wu, L.-S. Wang, D.-C. Qi, L. Qiao*, Jun Cheng, K. H. L. Zhang*, Ni3+-induced semiconductor-to-metal transition in spinel nickel cobaltite thin films, Physical Review B, 2021, 104, 125136. (DOI: 10.1103/PhysRevB.104.125136)
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