An interesting synergistic effect of heteronuclear dual-atom catalysts for hydrogen production:Offsetting or promoting  

作　　者：Zhonghao Wang Wei Tang Jialin Liu Gang Zhou 

机构地区：[1]School of Science,Hubei University of Technology,Wuhan 430068,China

出　　处：《Nano Research》2024年第6期5742-5752,共11页纳米研究（英文版）

基　　金：the National Natural Science Foundation of China(No.52272199).

摘　　要：To elucidate the synergistic effect of dual-atom catalysts(DACs)at the microscopic level,we propose and construct a prototype heteronuclear system,CuNi/TiO_(2),in which the two elements of a pair have significantly different d electron-donating abilities,as a piece in the puzzle.Using density functional theory calculations,we investigate charge-dependent configurations of Cu-Ni dimers anchored on TiO_(2)by the mixing of individual constituent atoms.The d electron-donating ability determines deposition sequence and position of transition metal atoms on oxides,establishing dimer pattern and metal-support interactions.The interaction between Cu and Ni,beyond the coordination environment,predominately contributes to the synergistic effect.A complex adsorption-reduction behavior of H species on CuNi/TiO_(2)is observed.The reaction mechanism and catalytic activity of CuNi/TiO_(2)for hydrogen production are explored.At room temperature and high H coverages,CuNi/TiO_(2)shows better performance and efficiency than Ni1/TiO_(2).Our findings provide a new understanding of the synergistic effect on structure-activity relationships of supported dimers,which would be beneficial in the future design of various DACs or even atomically dispersed metal catalysts.

关 键 词：dual-atom catalysts heteronuclear/homonuclear dimers synergistic effect density functional theory hydrogen production 

分 类 号：O64[理学—物理化学]