Title: Regioselective epitaxial growth of metallic heterostructuresAuthors: Xuan Huang, Jie Feng, Shengnan Hu, Bingyan Xu, Mingsheng Hao, Xiaozhi Liu, Yan Wen, Dong Su, Yujin Ji, Youyong Li, Yinshi Li, Yucheng Huang, Ting-Shan Chan, Zhiwei Hu, Na Tian, Qi Shao* & Xiaoqing Huang*Abstract: Constructing regioselective architectures in heterostructures is important for many applications; however, t...

Title: Constructing An Interlaced Catalytic Surface Via Fluorine-doped Bimetallic Oxides for Oxygen Electrode Processes in Li–O2 BatteriesAuthors: Zongqiang Sun, Xiaodong Lin, Chutao Wang, Yanyan Tan, Wenjie Dou, Ajuan Hu, Jiaqing Cui, Jingmin Fan, Ruming Yuan, Mingsen Zheng*, Quanfeng Dong*Abstract: Lithium–oxygen (Li–O2) batteries, renowned for their exceptionally high theoretical energy d...

Title: Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk WaterAuthors: Shengheng Yan, Binju Wang*, and Hai Lin*Abstract: Adaptive quantum mechanics/molecular mechanics (QM/MM) reclassifies on-the-fly a molecule or molecular fragment as QM or MM during dynamics simulations without abrupt changes in the energy or forces. Notably, the permute...

Title: What Elements Really Intercalate into Pd Lattice When Heated in Dimethylformamide?Authors: Xianmeng Song, Linzhe Lü, Yanyan Jia, Zhiyi Wang, Zi-Ang Nan*, Yu-Hao Hong, Daliang Chen, Qiuyue Zhang, Jiahong Jiang, Yanping Zheng, Jiajia Xu, Zufeng Qiu, Qiaorong Jiang, Yanjie Wang, Qiuxiang Wang, Sheng Dai, Haixin Lin, Zipeng Zhao, Mingshu Chen, Zhaoxiong Xie*, Zhong-Qun Tian, and Feng Ru Fan*...

Title: Machine Learning Molecular Dynamics Shows Anomalous Entropic Effect on Catalysis via Surface Pre-melting of NanoclustersAuthors: Fu-Qiang Gong, Yun-Pei Liu, Ye Wang, Weinan E, Zhong-Qun Tian, Jun Cheng*Abstract: Due to the superior catalytic activity and efficient utilization of noble metals, nanocatalysts are extensively used in the modern industrial production of chemicals. The surface...

Title: Accelerating Computation of Acidity Constants and Redox Potentials for Aqueous Organic Redox Flow Batteries by Machine Learning Potential-Based Molecular DynamicsAuthors: Feng Wang, Zebing Ma, and Jun Cheng*Abstract: Due to the increased concern about energy and environmental issues, significant attention has been paid to the development of large-scale energy storage devices to facilitat...

Title: In Situ Probing the Structure Change and Interaction of Interfacial Water and Hydroxyl Intermediates on Ni(OH)2 Surface over Water SplittingAuthors: Huajie Ze, Zhi-Lan Yang, Mu-Lin Li, Xia-Guang Zhang, Yao-Lin A, Qing-Na Zheng, Yao-Hui Wang, Jing-Hua Tian, Yue-Jiao Zhang*, and Jian-Feng Li*Abstract: There is growing acknowledgment that the properties of the electrochemical interfaces pla...

Title: Visualizing the structural evolution of individual active sites in MoS2 during electrocatalytic hydrogen evolution reactionAuthors: Teng-Xiang Huang, Xin Cong, Si-Si Wu, Jiang-Bin Wu, Yi-Fan Bao, Mao-Feng Cao, Liwen Wu, Miao-Ling Lin, Xiang Wang*, Ping-Heng Tan* & Bin Ren*Abstract: Understanding the structural evolution of individual active sites during a reaction is a long-standing targ...

Title: A P–O functional group anchoring Pt–Co electrocatalyst for high-durability PEMFCsAuthors: Sheng-Nan Hu, Wei-Cheng Xu, Na Tian* , Su-Min Chen, Meng-Ying Li, Jun-Fei Shen, Jin-Xia Lin, Shuai-Long Guo, Xiao-Yang Huang, Zhi-You Zhou and Shi-Gang Sun*Abstract: Bimetallic Pt–M (M = transition metals) nanoparticles are promising for the development of proton exchange membrane fuel cells (PEM...

Title: Precise modulation of surface lattice to reinforce structural stability of high-nickel layered oxide cathode by hafnium gradient dopingAuthors: Yue Zou, Yonglin Tang, Shiyuan Zhou, Haitang Zhang, Jianken Chen, Yawen Yan, Heng Cao, Juping Xu, Wen Yin, Hong-Gang Liao, Yu Qiao*, Jun Bao*, Shi-Gang Sun&Abstract: The quest for high-energy lithium-ion batteries has intensified interest in high...