TY - JOUR
T1 - Computational screening of transition metal-doped CdS for photocatalytic hydrogen production
AU - Li, Yuting
AU - Bahamon, Daniel
AU - Sinnokrot, Mutasem Omar Misbah
AU - Vega, Lourdes F.
N1 - Funding Information:
We acknowledge the financial support of Khalifa University of Science and Technology, under project RC2-2019-007 (Research and Innovation Center on CO 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. Computational resources from the RICH center and the Almesbar HPC at the Research Computing Department at Khalifa University are gratefully acknowledged. 2
Publisher Copyright:
© 2022, The Author(s).
PY - 2022/12
Y1 - 2022/12
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85141758165&partnerID=8YFLogxK
U2 - 10.1038/s41524-022-00922-4
DO - 10.1038/s41524-022-00922-4
M3 - Article
AN - SCOPUS:85141758165
SN - 2057-3960
VL - 8
JO - npj Computational Materials
JF - npj Computational Materials
IS - 1
M1 - 229
ER -
