Electrochemical CO2 reduction over nitrogen-doped SnO2 crystal surfaces

Authors

Yuefeng Zhang, Hunan University
Jianjun Liu, Hunan University
Zengxi Wei, Hunan University
Quanhui Liu, Hunan University
Caiyun Wang, University of WollongongFollow
Jianmin Ma, Hunan University

RIS ID

130154

Publication Details

Zhang, Y., Liu, J., Wei, Z., Liu, Q., Wang, C. & Ma, J. (2019). Electrochemical CO2 reduction over nitrogen-doped SnO2 crystal surfaces. Journal of Energy Chemistry, 33 22-30.

Abstract

Crystal planes of a catalyst play crucial role in determining the electrocatalytic performance for CO2reduction. The catalyst SnO2can convert CO2molecules into valuable formic acid (HCOOH). Incorporating heteroatom N into SnO2further improves its catalytic activity. To understand the mechanism and realize a highly efficient CO2-to-HCOOH conversion, we used density functional theory (DFT) to calculate the free energy of CO2reduction reactions (CO2RR) on different crystal planes of N-doped SnO2(N-SnO2). The results indicate that N-SnO2lowered the activation energy of intermediates leading to a better catalytic performance than pure SnO2. We also discovered that the N-SnO2(211) plane possesses the most suitable free energy during the reduction process, exhibiting the best catalytic ability for the CO2-to-HCOOH conversion. The intermediate of CO2RR on N-SnO2is HCOO* or COOH* instead of OCHO*. These results may provide useful insights into the mechanism of CO2RR, and promote the development of heteroatom-doped catalyst for efficient CO2RR.