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)

Hengquan Guo; Sung Gu Kang; Seung Geol Lee

doi:10.1002/cphc.202200823

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)

Chemphyschem. 2023 Apr 17;24(8):e202200823. doi: 10.1002/cphc.202200823. Epub 2023 Jan 16.

Authors

Hengquan Guo¹, Sung Gu Kang², Seung Geol Lee^{1

3}

Affiliations

¹ School of Chemical Engineering, Pusan National University, 2, Busandaehak-ro 63 beon-gil, Geumjeong-gu, Busan, 46241, Republic of, Korea.
² School of Chemical Engineering, University of Ulsan, 93 Daehak-ro, Nam-gu, Ulsan, 44610, Republic of, Korea.
³ Department of Organic Material Science and Engineering, Pusan National University, 2, Busandaehak-ro 63 beon-gil, Geumjeong-gu, Busan, 46241, Republic of Korea.

PMID: 36646626
DOI: 10.1002/cphc.202200823

Abstract

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 γ-graphyne and weaker than that of TMs on Ti₃ C₂ . 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.

Keywords: Electrocatalyst; TiC2; density functional calculations; hydrogen evolution reactions; single-atom catalysts.

Abstract

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