Role of Chemical Structure of Support in Enhancing the Catalytic Activity of a Single Atom Catalyst Toward NRR: A Computational Study
Using the periodic density functional theory–based methodology, we propose a potential catalytic system for dinitrogen activation, viz., single metal atoms (Mo, Fe, and V) supported on graphene-based sheets. Graphene-based sheets show an excellent potential toward the anchoring of single atoms on th...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2021-09-01
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| Series: | Frontiers in Chemistry |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2021.733422/full |