The effect of heteroatom doping on the active metal site of CoS2 for hydrogen evolution reaction
Jianjian Shi1, Tao Chen1, Xiaoli Sun2,3
1School of Electronic Engineering, Chengdu Technological University Chengdu 611730 PR China sjjian@cdtu.edu.cn 570560423@qq.com.
Abstract:
The exploration of cost-effective hydrogen evolution reaction (HER) electrocatalysts through water splitting is important for developing clean energy technology and devices. The application of CoS2 in HER has been drawing more and more attention due to its low cost and relatively satisfactory HER catalytic performance. And CoS2 was found to exhibit excellent HER catalytic performance after appropriate doping according to other experimental investigations. However, the theoretical simulation and the intrinsic catalytic mechanism of CoS2 remains insufficiently investigated. Therefore, in this study, density functional theory is used to investigate the HER catalytic activity of CoS2 doped with a heteroatom. The results show that Pt-, N- and O-doped CoS2 demonstrates smaller Gibbs free energies close to that of Pt, compared with the original CoS2 and CoS2 doped with other atoms. Furthermore, HER catalytic performance of CoS2 can be improved by tuning d-band centers of H adsorption sites. This study provides an effective method to achieve modified CoS2 for high-performance HER and to investigate other transition metal sulfides as HER electrode.
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