Single Mo1(W1, Re1) atoms anchored in pyrrolic-N3doped graphene as efficient electrocatalysts for the nitrogen reduction reaction
- 29 January 2021
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of Materials Chemistry A
- Vol. 9 (10), 6547-6554
- https://doi.org/10.1039/d0ta11144a
Abstract
Mo1(W1and Re1) supported by pyrrolic-N doped graphene (M1/pyrrolic-N3–G) are theoretically predicted as potential electrocatalysts for nitrogen reduction reaction (NRR) with high stability, activity and ammonia selectivity.Funding Information
- National Basic Research Program of China (2018YFA0208600, 2016YFA0200600)
- National Natural Science Foundation of China (21473167)
- Fundamental Research Funds for the Central Universities (WK3430000005)
This publication has 62 references indexed in Scilit:
- N 2 Reduction and Hydrogenation to Ammonia by a Molecular Iron-Potassium ComplexScience, 2011
- An Earth-system perspective of the global nitrogen cycleNature, 2008
- Semiempirical GGA‐type density functional constructed with a long‐range dispersion correctionJournal of Computational Chemistry, 2006
- Mechanism of Electrocatalytic Reduction of Nitric Oxide on Pt(100)The Journal of Physical Chemistry B, 2005
- Catalytic Synthesis of Ammonia—A “Never‐Ending Story”?Angewandte Chemie, 2003
- Hardness conserving semilocal pseudopotentialsPhysical Review B, 2002
- From molecules to solids with the DMol3 approachThe Journal of Chemical Physics, 2000
- Global Population and the Nitrogen CycleScientific American, 1997
- Generalized Gradient Approximation Made SimplePhysical Review Letters, 1996
- COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradientJournal of the Chemical Society, Perkin Transactions 2, 1993