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

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

doi:10.1038/s41524-022-00922-4

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 journal › Article › peer-review

38 Scopus citations

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 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 G_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 ∣ Δ G_H∣ 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 language	British English
Article number	229
Journal	npj Computational Materials
Volume	8
Issue number	1
DOIs	https://doi.org/10.1038/s41524-022-00922-4
State	Published - Dec 2022

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title = "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 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.",

author = "Yuting Li and Daniel Bahamon and Sinnokrot, \{Mutasem Omar Misbah\} and Vega, \{Lourdes F.\}",

note = "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{\textquoteright}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: {\textcopyright} 2022, The Author(s).",

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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).

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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.

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

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