Affiliation:
1. School of Chemistry and Chemical Engineering Liaocheng University Liaocheng 252059 China
2. School of Science Constructor University 28759 Bremen Germany
3. Institute for Functional Intelligent Materials National University of Singapore Singapore 117544 Singapore
4. MIIT Key Laboratory of Advanced Display Materials and Devices Ministry of Industry and Information Technology Nanjing University of Science and Technology Nanjing 210094 China
5. Beijing Computational Science Research Center (CSRC) Beijing 100193 China
6. Shenzhen JL Computational Science and Applied Research Institute Shenzhen 518110 China
7. State Key Laboratory of Organic‐Inorganic Composites Beijing University of Chemical Technology Beijing 100029 China
Abstract
AbstractSearching for active and low‐cost electrocatalysts for the hydrogen evolution reaction (HER) is crucial to develop sustainable energy, yet it remains a significant challenge. Based on the density functional theory calculations, a new kind of double atom catalysts (HDACs) with hybrid metal and nonmetal center embedded in g‐CN is reported for the HER. It is demonstrated that the introduction of the nonmetal atoms (B, C, Si, P, and S) near the metal sites enables unique charge communication between them, which offers diatomic center a very different catalytic activity than the single atom counterparts. Out of 130 HDACs, Pd‐B, Ti‐C, Ir‐C, Cr‐Si, Mn‐Si, Co‐Si, Rh‐Si, Au‐Si, Ir‐P, Fe‐S, and Ni‐S pairs are identified as the high‐performance electrocatalysts with nearly ideal adsorption strength for proton. Machine learning analysis allows to directly identify the key characteristics that affect the catalytic activity and establish a predictable framework for a fast screen of the unknown chemical space of HDACs. This work paves a new avenue for designing and developing potential HER catalysts.
Funder
National Natural Science Foundation of China
Subject
General Materials Science,Renewable Energy, Sustainability and the Environment