用于析氢反应的过渡金属原子（钛、钒、锰、铁和钴）锚定硅烯

Transition metal atom (Ti, V, Mn, Fe, and Co) anchored silicene for hydrogen evolution reaction.

作者信息

Sun Yongxiu, Huang Aijian, Wang Zhiguo

机构信息

School of Electronic Science and Engineering, Center for Public Security Technology, University of Electronic Science and Technology of China Chengdu 610054 P. R. China

出版信息

RSC Adv. 2019 Aug 22;9(45):26321-26326. doi: 10.1039/c9ra04602j. eCollection 2019 Aug 19.

DOI:10.1039/c9ra04602j

PMID:35531030

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9070451/

Abstract

Non-noble element catalysis for hydrogen evolution reaction (HER) is a promising pathway for mass hydrogen production through electrochemical water splitting. In this work, the catalytic performance of metal (alkali, alkali-earth, and transition metal) atoms anchored to silicene was investigated by density functional theory. Results showed that all the studied metal atoms are energetically favorably absorbed on the silicene with large binding energies. The pristine silicene is catalytically inert for HER, while the metal (Fe, V, Mn, Ti, Co, Ni, Be, and Cr) atom anchored silicene is catalytically active for HER with the calculated Gibbs free energies in the range between -0.09 and 0.18 eV, which is very close to the optimum value of 0.0 eV. These results suggested that the catalytic behavior of silicene can be effectively improved by metal adsorption. Such metal (Fe, V, Mn, Ti, Co, Ni, Be, and Cr) atom anchored silicenes can be used as potential catalysts for HER.

摘要

非贵金属元素催化析氢反应（HER）是通过电化学水分解大规模制氢的一条有前景的途径。在这项工作中，利用密度泛函理论研究了锚定在硅烯上的金属（碱金属、碱土金属和过渡金属）原子的催化性能。结果表明，所有研究的金属原子在硅烯上都具有较大的结合能，在能量上有利于吸附。原始硅烯对HER催化惰性，而锚定有金属（铁、钒、锰、钛、钴、镍、铍和铬）原子的硅烯对HER具有催化活性，计算得到的吉布斯自由能在-0.09至0.18 eV之间，非常接近最佳值0.0 eV。这些结果表明，通过金属吸附可以有效改善硅烯的催化行为。这种锚定有金属（铁、钒、锰、钛、钴、镍、铍和铬）原子的硅烯可作为HER的潜在催化剂。