通过对SnO的电子结构进行修饰以加速将CO还原为甲酸盐的过程。

Electronic structure modification of SnO to accelerate CO reduction towards formate.

作者信息

Li Lulu, Wu Shican, Cheng Dongfang, Zhao Zhi-Jian, Gong Jinlong

机构信息

Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering & Technology, Tianjin University, Tianjin 300072, China.

Collaborative Innovation Center for Chemical Science & Engineering (Tianjin), Tianjin 300072, China.

出版信息

Chem Commun (Camb). 2024 Apr 4;60(29):3922-3925. doi: 10.1039/d3cc06337b.

DOI:10.1039/d3cc06337b

PMID:38501201

Abstract

A systematic theoretical study probing the catalytic potential of metal-doped SnO(110) was conducted. The incorporation of metals such as Zr, Ti, W, V, Hf, and Ge is shown to drive electron transfer to Sn. The increased charge of Sn is injected into anti-bonding orbitals, finely tuning the catalytic activity and reducing the overpotential to -0.34 V. AIMD simulations show the stability of the modified structures. This work sheds light on the rational design of low-cost metal oxides with a high catalytic performance for COER to formate.

摘要

开展了一项系统的理论研究，探究金属掺杂的SnO(110)的催化潜力。结果表明，掺入Zr、Ti、W、V、Hf和Ge等金属会促使电子转移至Sn。增加的Sn电荷被注入反键轨道，从而精细调节催化活性并将过电位降低至-0.34 V。AIMD模拟显示了改性结构的稳定性。这项工作为合理设计具有高催化性能的低成本金属氧化物以将CO电还原为甲酸盐提供了思路。