Theory assisted design of N-doped tin oxides for enhanced electrochemical CO2 activation and reduction

• 来源期刊: 中国科学:化学（英文版）
• 年，卷（期）: 2019,（8）
• 页码范围: 1030-1036
• 页数: 7页
• 语种: 英文

摘要

Clearly understanding the structure-function relationship and rational design of efficient CO2 electrocatalysts are still the challenges.This article describes the molecular origin of high selectivity of formic acid on N-doped SnO2 nanoparticles,which obtained via thermal treatment of g-C3N4 and SnCl2·2H2O precursor.Combined with density functional theory (DFT) calculations,we discover that N-doping effectively introduces oxygen vacancies and increases the charge density of Sn sites,which plays a positive role in CO2 activation.In addition,N-doping further regulates the adsorption energy of *OCHO,*COOH,*H and promotes HCOOH generation.Benefited from above modulation,the obtained N-doped SnO2 catalysts with oxygen vacancies (Ov-N-SnO2) exhibit faradaic efficiency of 93％ for C 1 formation,88％ for HCOOH production and well-suppression of H2 evolution over a wide range of potentials.