Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 11, Issue 4, Pages 1542-1549Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b03876
Keywords
-
Categories
Funding
- DST NanoMission, Government of India, New Delhi [SR/NM/NS-1005/2016]
- UGC, New Delhi [245/(CSIR-UGC NET DEC. 2016)]
- CSIR, New Delhi [09/202(0051)/2015-EMR-I]
Ask authors/readers for more resources
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 (Delta G(H*)degrees) as the key descriptor, we have found that our proposed model system (SiPF-Bpy-CTF) exhibits superior HER catalytic activity, with its Delta G(H*)degrees being close to the ideal value (0 eV).
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