MXenes公司
化学
机制(生物学)
氢原子
反应机理
动作(物理)
配位复合体
Atom(片上系统)
化学物理
催化作用
金属
物理
群(周期表)
有机化学
量子力学
计算机科学
嵌入式系统
作者
Zijun Sun,Rui Li,Qing Xi,Fangxia Xie,Xuan Jian,Xiaoming Gao,Houfen Li,Zhuobin Yu,Jianxin Liu,Xiaochao Zhang,Yawen Wang,Yunfang Wang,Xiuping Yue,Caimei Fan
摘要
The electrochemical hydrogen evolution reaction (HER) in alkaline media provides an environmentally friendly industrial application approach to replace traditional fossil energy. The search for efficient, low-cost, and durable active electrocatalysts is central to the development of this area. Transition metal carbides (MXenes) have been emerging as a new family of two-dimensional (2D) materials that have great potential in the HER. Herein, density functional theory calculations are performed to systematically explore the structural and electronic properties and alkaline HER performances of Mo-based MXenes, as well as the influence of species and the coordination environment of single atoms on the improvement of the electrocatalytic activity of Mo2Ti2C3O2. The results show that Mo-based MXenes (Mo2CO2, Mo2TiC2O2, and Mo2Ti2C3O2) exhibit excellent H binding ability, while slow water decomposition kinetics hinders their HER performance. Replacing the O-terminal of Mo2Ti2C3O2 with a Ru single-atom (RuS-Mo2Ti2C3O2) could promote the decomposition of water owing to the stronger electron-donating ability of the atomic state Ru. In addition, Ru could also improve the binding ability of the catalyst to H by adjusting the surface electron distribution. As a result, RuS-Mo2Ti2C3O2 exhibits excellent HER performance with a water decomposition potential barrier of 0.292 eV and a H adsorption Gibbs free energy of -0.041 eV. These explorations bring new prospects for single atoms supported on Mo-based MXenes in the alkaline hydrogen evolution reaction.
科研通智能强力驱动
Strongly Powered by AbleSci AI