First-principles Density Functional Theory Elucidation of the Hydrogen Evolution Reaction on TM-promoted TiC2 (TM=Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au)
- Author(s)
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Guo, Hengquan, Kang, Sung Gu, Lee, Seung Geol
- Issued Date
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2023-04
- DOI
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10.1002/cphc.202200823
- URI
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https://scholarworks.unist.ac.kr/handle/201301/81675
- Citation
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CHEMPHYSCHEM, v.24, no.8, pp.e202200823
- Abstract
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Single-atom-catalyst-based systems have been attractive by virtue of their desirable catalytic performance. Herein, the possibility of the 15 transition-metal (TM)-promoted (TM=Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, Ag, Cd, Os, Ir, Pt, Au, and Hg) and their hydrogen evolution reaction (HER) performance were investigated on two-dimensional titanium carbides (TiC2). It is found that the adsorption strength of TMs on TiC2 is stronger than that of TMs on gamma-graphyne and weaker than that of TMs on Ti3C2. Among the fifteen investigated catalysts, Ru-TiC2, Ag-TiC2, Ir-TiC2, Au-TiC2, and Fe-TiC2 exhibits overpotential of -0.18, -0.15, -0.18, -0.17, and -0.04 V, respectively. In addition, the Volmer-Tafel step was preferred to the Volmer-Heyrovsky step on Fe-TiC2. This work suggests that Fe-TiC2 is possibly a superior HER electrocatalyst.
- Publisher
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WILEY-V C H VERLAG GMBH
- ISSN
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1439-4235
- Keyword (Author)
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Electrocatalyst, density functional calculations, hydrogen evolution reactions, single-atom catalysts, TiC2
- Keyword
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SINGLE-ATOM CATALYSTS, TOTAL-ENERGY CALCULATIONS, MXENES, ADSORPTION, COMPLEXES, POINTS
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