摘要
A novel computational screening study of single transition metal(TM),TM-doped,and dual TMs-doped on CdS(110)surfaces via DFT calculations is presented,focusing on their stability and catalytic activity,searching for efficient photocatalysts for hydrogen production.Criteria based on key performance descriptors allowed to fine-tune the selection.Results indicate that TM dopants can reduce the energy band gap and enhance impurity d-states.Pt,Rh,and Pd were found to be the best dopants in TM-doped CdS,since their|ΔG_(H)|is 80%smaller compared to the pristine CdS surface.Moreover,TM1-TM2-co-doped CdS catalysts show better performance for the hydrogen evolution reaction(HER)due to synergistic effects of the two TMs,where Co-Pt,Pd-Pt and Co-Rh co-doping CdS significantly reduced|ΔGH|to less than 0.1 eV.Results point out four promising novel co-catalysts(i.e.,Co,Co-Pt,Co-Rh,Rh-Ag)with very good performance in HER,to be further explored in experimental studies.
基金
We acknowledge the financial support of Khalifa University of Science and Technology,under project RC2-2019-007(Research and Innovation Center on CO_(2) and Hydrogen,RICH Center)
Yuting Li acknowledges a grant from the China Scholarship Council(CSC),which has sponsored the author’s PhD study at Khalifa University of Science and Technology.
