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Storage properties of 6,6,12-graphyne methane: a Monte Carlo and first-principles study.
- Source :
- New Journal of Chemistry; 7/21/2023, Vol. 47 Issue 27, p12570-12579, 10p
- Publication Year :
- 2023
-
Abstract
- The CH<subscript>4</subscript> adsorption performance of the Sc-modified 6,6,12-graphyne (Sc@6,6,12-GY) system has been investigated based on giant canonical Monte Carlo (GCMC) simulations and first-principles study. According to the GCMC simulation, the CH<subscript>4</subscript> adsorption amount of Sc-modified 6,6,12-GY can reach 72.21 wt% at 233 K and 40 bar. The first-principles study reveals that the binding energy is maximum (−5.181 eV) when the Sc atom is modified in the central hole site of the rhombic acetylene ring of 6,6,12-GY, which exceeds the cohesive energy of the Sc atom (−3.9 eV). The Sc@6,6,12-GY can adsorb 42 CH<subscript>4</subscript> molecules with an average adsorption energy of −0.178 eV and an adsorption capacity of 72.13 wt%, which exceeds the U.S. Department of Energy standard (50 wt%) and corroborates with the results obtained from the GCMC, verifying the accuracy of the results. The Sc atoms modulate the electronic structure of 6,6,12-graphene, and the Sc-modified 6,6,12-GY system is found to have good CH<subscript>4</subscript> storage properties as a high-capacity CH<subscript>4</subscript> storage material by analyzing the partial state of the density, charge transfer situation and charge differential density map of the substrate system. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 11440546
- Volume :
- 47
- Issue :
- 27
- Database :
- Complementary Index
- Journal :
- New Journal of Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 164797655
- Full Text :
- https://doi.org/10.1039/d3nj01354e