Silicon and Phosphorus Co-doped Bipyridine-Linked Covalent Triazine Framework as a Promising Metal-Free Catalyst for Hydrogen Evolution Reaction: A Theoretical Investigation.
Biswajit BallChandrima ChakravartyPranab SarkarPublished in: The journal of physical chemistry letters (2020)
Electrocatalytic water spliting is the most attractive route for hydrogen production, but the development of nonprecious, stable, and high-performance catalysts for hydrogen evolution reaction (HER) to replace the scarce platinum group metal-based electrocatalysts is still a challenging task for the scientific community. In this work, within the framework of density functional theory computations, we have predicted that a silicon and phosphorus co-doped bipyridine-linked covalent triazine framework, followed by substitution of bipyridine hydrogens at the P-site with fluorine atoms, may be a potential catalyst for HER. Our predicted model system (SiPF-Bpy-CTF) exhibits a very low band gap (7 meV), which may exhibit facile charge transfer kinetics during HER. Using the Gibbs free energy for the adsorption of atomic hydrogen ([Formula: see text]) as the key descriptor, we have found that our proposed model system (SiPF-Bpy-CTF) exhibits superior HER catalytic activity, with its [Formula: see text] being close to the ideal value (0 eV).
Keyphrases
- metal organic framework
- visible light
- highly efficient
- density functional theory
- reduced graphene oxide
- quantum dots
- molecular dynamics
- smoking cessation
- healthcare
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- human milk
- room temperature
- ionic liquid
- gold nanoparticles
- sewage sludge
- positron emission tomography
- carbon dioxide
- risk assessment
- mass spectrometry
- preterm infants
- anaerobic digestion