Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 46, Issue 38, Pages 20266-20279Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2020.03.078
Keywords
Silicon carbide; 2D monolayers; DFT; Hydrogen storage; Adsorption energy
Categories
Funding
- UNAM-PAPIIT [IN109320]
- Laboratorio Nacional de Supercomputo del Sureste de Mexico (LNS) [201903082 N]
- ABACUS of CINVESTAV
- BEIFIIPN
- CONACYT
- COFAA-IPN
- DGTIC-UNAM [LANCADUNAMDGTIC180]
- [IPN-SIP 2020-1408]
- [20201494]
Ask authors/readers for more resources
The study demonstrates that alkali and alkaline-earth metal atom-decorated silicon carbide monolayers have potential for hydrogen storage, with single-sided decoration capable of storing six H-2 molecules, and double-sided decoration capable of storing ten H-2 molecules.
A detailed theoretical Density-Functional-Theory-based investigation of hydrogen adsorption on silicon carbide monolayers (SiC-ML) decorated with alkali and alkaline-earth metal atoms is presented. The results show that the favourable position for all adsorbed metal atoms is above a Si atom. These metal atoms are chemisorbed to the SiC-ML, except for Mg which is physisorbed. The adsorbed atoms act in turn as adsorption sites for H-2 molecules. The single-sided K-functionalized SiC-ML can store up to six H-2 molecules. For double-side K-decorated SiC-ML, up to ten H-2 molecules can be captured. In all cases, the H-2 molecules are physisorbed. This is beneficial because the breaking of chemical bonds, which otherwise would be needed to make use of the stored H-2, is energetically expensive. These results find decorated SiC-ML as a promising material for hydrogen storage systems. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available