Shi Jianjian, Chen Tao, Sun Xiaoli
School of Electronic Engineering, Chengdu Technological University Chengdu 611730 PR China
Department of Energy and Power Engineering, Tsinghua University Beijing 100084 P. R. China
RSC Adv. 2022 Jun 10;12(27):17257-17263. doi: 10.1039/d2ra01865a. eCollection 2022 Jun 7.
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 CoS in HER has been drawing more and more attention due to its low cost and relatively satisfactory HER catalytic performance. And CoS 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 CoS remains insufficiently investigated. Therefore, in this study, density functional theory is used to investigate the HER catalytic activity of CoS doped with a heteroatom. The results show that Pt-, N- and O-doped CoS demonstrates smaller Gibbs free energies close to that of Pt, compared with the original CoS and CoS doped with other atoms. Furthermore, HER catalytic performance of CoS can be improved by tuning d-band centers of H adsorption sites. This study provides an effective method to achieve modified CoS for high-performance HER and to investigate other transition metal sulfides as HER electrode.
通过水分解探索具有成本效益的析氢反应（HER）电催化剂对于开发清洁能源技术和装置至关重要。由于其低成本和相对令人满意的HER催化性能，CoS在HER中的应用受到越来越多的关注。根据其他实验研究发现，经过适当掺杂后，CoS表现出优异的HER催化性能。然而，CoS的理论模拟和内在催化机制仍未得到充分研究。因此，在本研究中，采用密度泛函理论研究杂原子掺杂CoS的HER催化活性。结果表明，与原始CoS和掺杂其他原子的CoS相比，Pt、N和O掺杂的CoS表现出更接近Pt的较小吉布斯自由能。此外，通过调节H吸附位点的d带中心可以提高CoS的HER催化性能。本研究为实现用于高性能HER的改性CoS以及研究其他过渡金属硫化物作为HER电极提供了一种有效方法。
