题目：

Monolayer group IVA monochalcogenides as potential and efficient catalysts for oxygen reduction reaction from the first-principles calculations

作者：

Yujin Ji^a, Mingye Yang^a, Huilong Dong*^a, Lu Wang^a, Tingjun Hou^a and Youyong Li*^1a

单位：

†Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, Jiangsu 215123, China

摘要：

Exploration of oxygen reduction reaction (ORR) catalysts based on non-precious metal is of great importance to the development of fuel cells. In this work, we theoretically investigate the practical feasibility and catalytic activity of two-dimensional (2D) group IVA monochalcogenides MXs (M=Ge/Sn, X=S/Se) as potential and efficient ORR catalysts. Through first-principles calculations, it is found that those 2D MXs are semiconductors with high adsorption affinity and dissociation activity for oxygen molecule. Furthermore, the free energy diagrams along the four-electron pathway are simulated to elucidate the whole ORR mechanism catalyzed by the monolayer MXs (GeS, GeSe, and SnSe here), with all the energetically favorable intermediates being exothermic in free energy. In the acid environment, the GeS monolayer exhibits the best performance due to its considerably low overpotential (0.52 V). While in the alkaline environment, there is no overpotential for the ORR catalyzed by the 2D MXs (GeS, GeSe, and SnSe). Our work provides a novel insight into the electrochemical applications of IVA monochalcogenides, which is expected to realize experimentally.

影响因子：

8.262

分区情况：

1区

链接：

http://pubs.rsc.org/en/content/articlehtml/2017/ta/c6ta08321h

责任编辑：向丹婷 联系方式：dtxiang@suda.edu.cn