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 $$\left| {\Delta G_H} \right|$$ 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 $$\left| {\Delta G_H} \right|$$ 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.

Review of Theoretical and Computational Studies of Bulk and Single Atom Catalysts for H2S Catalytic Conversion

“…(ii) 110) surfaces. Reproduced with permission from Li et al [189] Copyright 2022, Springer Nature publications.…”

“…Reproduced with permission from Li et al [160] Copyright 2021, ACS publications. calculations, Li et al [189] studied photocatalytic H 2 S splitting on the single transition metal (TM), and dual transition metals doped on CdS (110) surfaces (Figure 8a,b). The j ΔG H j is proposed as a key descriptor to interpret catalytic performance for photocatalytic H 2 S splitting.…”

“…So far, only one study on DACs for the removal of H 2 S has been reported as far as we know. Using spin‐polarized DFT‐PAW calculations, Li et al [189] . studied photocatalytic H 2 S splitting on the single transition metal (TM), and dual transition metals doped on CdS (110) surfaces (Figure 8a,b).…”

“…(c) PDOS of H atom adsorption on the TM 1 ‐TM 2 ‐codoped CdS (110) surfaces. Reproduced with permission from Li et al [189] . Copyright 2022, Springer Nature publications.…”

Quantifying the Limits of Methane Activation in Cu-exchanged Zeolites using Reactive and Interpretable Machine Learning based Potentials

“…Although computational screening studies are now routine for metals and alloys [70][71][72][73] , similar studies for zeolites are not as straightforward due to the diversity of local chemical environments. For instance, while sampling high symmetry sites (e.g., ontop, bridge, fcc, hcp) is often sufficient to study the catalytic properties of metals and alloys, even a simple CHA unit cell consists of 31 unique [CuOCu] 2+ configurations.…”