Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 46, Issue 76, Pages 37814-37823Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2021.09.063
Keywords
Hydrogen evolution reaction; Graphyne nanoflake; Density functional theory; Late first-row transition metal; Single atom catalysis
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A nickel single atom catalyst anchored on a graphyne surface showed the highest thermodynamic stability and best catalytic performance for hydrogen evolution reaction. It has the potential to be a promising alternative to platinum-based catalysts due to its low cost and earth abundance.
For ever-growing demand of clean and renewable energy resources, finding a low-cost, earth abundant, and an efficient electrocatalyst to replace platinum-based catalysts for hydrogen evolution reaction (HER) has drawn the interest of scientific community. In present work, first-row transition metal single atom catalysts supported on graphyne surface have been designed and investigated using density functional theory approach. The results indicate that among all considered systems, the highest thermodynamic stability and best HER catalytic performance is computed for Ni single atom catalyst (SAC) anchored on graphyne support with low DGH* value of 0.08 eV. We have calculated density of states, energies of HOMO, LUMO and HOMO-LUMO gap for our designed single atom catalysts as well as hydrogen adsorption. Our results indicate that Ni anchored on graphyne support can be a promising candidate for noble metal free, earth abundant, and low cost electrocatalyst to efficiently catalyze hydrogen evolution reaction process. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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