Computational screening of transition metal-doped CdS for photocatalytic hydrogen production

Abstract 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 their stability catalytic activity, searching for efficient photocatalysts hydrogen production. Criteria based key performance descriptors allowed to fine-tune the selection. Results indicate that TM dopants can reduce energy band gap enhance impurity d-states. Pt, Rh, Pd were found be best in TM-doped CdS, since $$\left| {\Delta G_H} \right|$$ ? G H 80% smaller compared pristine surface. Moreover, TM1-TM2-co-doped catalysts show better evolution reaction (HER) due synergistic effects two TMs, where Co-Pt, Pd-Pt Co-Rh co-doping significantly reduced less than 0.1 eV. point out four promising co-catalysts (i.e., Co, Co-Rh, Rh-Ag) with very good HER, further explored experimental studies.