Insights on hydrogen evolution reaction in transition metal doped monolayer TcS2 from density functional theory calculations
Creators
- 1. HySA Infrastructure Centre of Competence, Faculty of Engineering, North-West University (NWU), P. Bag X6001, Potchefstroom 2520 (South Africa)
- 2. Physics Department, University of South Africa, P.O. Box 392, 0003 Pretoria (South Africa)
- 3. Department of Physics and Space Science, The Technical University of Kenya, P.O. Box 52428-00200, Nairobi (Kenya)
Description
The catalytic activity for hydrogen evolution reaction (HER) in monolayer TcS2 has been investigated using van der Waals corrected density functional theory. Also, the influence of transition metal dopants (Fe, Co, Ni, Pd and Pt) and their respective sulphur vacancy complexes on HER were evaluated. Using the adsorption free energy of H as a descriptor for the catalytic activity of HER, cation substitutional doping was found unsuitable for stable H adsorption on monolayer TcS2. This configuration leads to poor catalytic activity of the monolayer towards HER. However, vacancy complexes involving Ni, Pd and Pt showed improved catalytic activity towards HER. All the transition metal vacancy complex were found to exist as stable bound complexes.
Additional details
Identifiers
- DOI
- 10.1016/j.apsusc.2018.11.044;
- PII
- S016943321833112X;
Publishing Information
- Journal Title
- Applied Surface Science
- Journal Volume
- 470
- Journal Page Range
- p. 107-113
- ISSN
- 0169-4332
- CODEN
- ASUSEE
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 55053859
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- ADSORPTION; CATIONS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; FREE ENERGY; HYDROGEN; TRANSITION ELEMENTS; VACANCIES; VAN DER WAALS FORCES
- Descriptors DEC
- CALCULATION METHODS; CHARGED PARTICLES; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; ELEMENTS; ENERGY; IONS; MATERIALS; METALS; NONMETALS; PHYSICAL PROPERTIES; POINT DEFECTS; SORPTION; THERMODYNAMIC PROPERTIES; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2018 Elsevier B.V. All rights reserved.