Electronic structure modification of SnO2 to accelerate CO2 reduction towards formate

被引：1

作者：

Li, Lulu ^{[1
,2
]}

Wu, Shican ^{[1
,2
]}

Cheng, Dongfang ^{[3
]}

Zhao, Zhi-Jian ^{[1
,2
,4
]}

Gong, Jinlong ^{[1
,2
,5
,6
,7
]}

机构：

[1] Tianjin Univ, Sch Chem Engn & Technol, Key Lab Green Chem Technol, Minist Educ, Tianjin 300072, Peoples R China

[2] Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Tianjin 300072, Peoples R China

[3] Univ Calif Los Angeles, Dept Chem & Biomol Engn, Los Angeles, CA 90095 USA

[4] Joint Sch Natl Univ Singapore, Singapore, Singapore

[5] Tianjin Univ, Int Campus Tianjin Univ, Fuzhou 350207, Peoples R China

[6] Haihe Lab Sustainable Chem Transformat, Tianjin 300192, Peoples R China

[7] Tianjin Univ, Natl Ind Educ Platform Energy Storage, 135 Yaguan Rd, Tianjin 300350, Peoples R China

来源：

CHEMICAL COMMUNICATIONS | 2024年 / 60卷 / 29期

基金：

中国国家自然科学基金; 国家重点研发计划;

关键词：

Catalyst activity;

D O I：

10.1039/d3cc06337b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A systematic theoretical study probing the catalytic potential of metal-doped SnO2(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 CO2ER to formate.

引用

页码：3922 / 3925

页数：4

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