题目：

Theoretical investigations on SiC₂ siligraphene as promising metalfree catalyst for oxygen reduction reaction

作者：

Huilong Dong ^a, Bin Lin ^a, Keith Gilmore ^{a, b}, Tingjun Hou ^a, Shuit-Tong Lee ^a, Youyong Li ^{a, *}

单位：

^a Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China

^b European Synchrotron Radiation Facility, BP 220, F-38047 Grenoble, Cedex, France

摘要：

The design and discovery of high-performance metal-free catalytic materials for oxygen reduction reaction (ORR) electrocatalysis is vital for the development of fuel cells. By performing density functional theory (DFT) calculations, we investigate the potential applications of SiC₂ siligraphene (g-SiC₂) as metalfree ORR catalyst. The g-SiC₂ exhibits higher adsorption affinity for the O₂ molecule and other ORR intermediates than the traditional Pt (111), and shows good tolerance against CO poisoning. The detailed LH and ER mechanisms in catalyzing ORR by g-SiC₂ are simulated and discussed, both in acidic and alkaline environment. We find that, in alkaline environment, the g-SiC₂ presents a very low activation barrier (0.16 eV) for the rate determining step (RDS) and shows no overpotential at the equilibrium potential. Our theoretical simulations validate that the siligraphene with alternatively arranged Si and C atoms holds great potential as ORR catalyst in alkaline environment.

影响因子：

6.217

分区情况：

1区

链接：

http://www.sciencedirect.com/science/article/pii/S0378775315302767