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

Yuting Li, Daniel Bahamon, Mutasem Omar Misbah Sinnokrot, Lourdes F. Vega

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


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 ∣ Δ GH∣ 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 ∣ Δ GH∣ 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.

Original languageBritish English
Article number229
Journalnpj Computational Materials
Issue number1
StatePublished - Dec 2022


Dive into the research topics of 'Computational screening of transition metal-doped CdS for photocatalytic hydrogen production'. Together they form a unique fingerprint.

Cite this