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)

Electronic properties of fifteen single transition-metal (TM)-promoted (TM=Fe, Co, Ni, Cu, Zn, Ru, Rh, Pd, Ag, Cd, Os, Ir, Pt, Au, and Hg) TiC₂ are investigated. Ru-TiC₂, Ag-TiC₂, Ir-TiC₂, Au-TiC₂, and Fe-TiC₂ have hydrogen evolution reaction (HER) overpotential of −0.18, −0.15, −0.18, −0.17, and −0.04 V, respectively. Overall, this study suggests that Fe-TiC₂ could be an excellent HER electrocatalyst.

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 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.

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