Mudchimo, Tanabat and Takahashi, Kaito and Mano, Poobodin and Lee, Vannajan Sanghiran and Rungrotmongkol, Thanyada and Namuangruk, Supawadee (2022) Understanding the effect of transition metals and vacancy boron nitride catalysts on activity and selectivity for CO2 reduction reaction to valuable products: A DFT-D3 study. Fuel, 319. ISSN 0016-2361, DOI https://doi.org/10.1016/j.fuel.2022.123808.
Full text not available from this repository.Abstract
Single-atom catalysts have recently emerged as a promising approach for catalyzing the electrochemical CO2 reduction reaction (CRR). Transition metal (TM) atom doping to 2-dimensional layer material has been studied for CRR, but compared to studies on TM doped single vacancy (TM-SV) sites, those on double vacancies (TM-DV) sites are minor. In this research, we investigated the doping of 26 (3d-, 4d-, and 5d-groups) TM atoms to the DV of boron nitride nanosheets (BN) using the dispersion-corrected density functional theory method for the complete CRR mechanism. We analyzed the limiting potential of the reactions of different TM-DVBN using the integrated crystal orbital Hamiltonian partition (ICOHP) of TM-O binding, universal descriptor, charge, and the number of valence electrons. We found the volcano plot model which suggests that a moderate OH binding energy of around-0.50 eV, the universal descriptor value around 9.40, and the ICOHP descriptor around-0.20 will provide the lowest limiting potential for CRR. From these studies, we find Ni-DVBN is the most reactive and can produce CH3OH at-0.48 V. This is much better than Ni-SVBN, which requires -1.0 V to produce HCOOH also lower than Fe-SVBN (-0.52 V), which was the best catalyst in the previous study of TM-SVBN. This shows that Ni doping to DVBN is more effective for CRR compared to doping to SVBN.
| Item Type: | Article |
|---|---|
| Funders: | National Research Council of Thailand (NRCT) [Grant No: N41A640101], Ministry of Science and Technology, Taiwan [Grant No: MOST 109-2639-M-009-001-ASP & MOST 110-2113-M-001-051-], Academia Sinica - Taiwan [Grant No: CDA-106-M05], National Nanotechnology Center [Grant No: P2052499], Chulalongkorn University, Second Century Fund (C2F), Chulalongkorn University |
| Uncontrolled Keywords: | CO2 reduction reaction; Transition metal; Boron nitride; Density funtional theory; Volcano plot |
| Subjects: | T Technology > TA Engineering (General). Civil engineering (General) T Technology > TP Chemical technology |
| Divisions: | Faculty of Science > Department of Chemistry |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 05 Oct 2023 02:56 |
| Last Modified: | 05 Oct 2023 02:56 |
| URI: | http://eprints.um.edu.my/id/eprint/42991 |
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