Computational screening of oxygen and sulfur decorated MXene supported transitions metal single-atom catalysts for hydrogen evolution reaction

Sajjad Hussain, Shamraiz Hussain Talib, Sharmarke Mohamed, Ruiqi Zhao, Ahsanulhaq Qurashi, Jun Li, Zhansheng Lu

    Research output: Contribution to journalArticlepeer-review

    9 Scopus citations

    Abstract

    Herein, we systematically performed the comparative analysis of 24 transition metals single-atom catalysts (SACs) supported on MXene (Mo2CT2; T = O or S) surface for hydrogen evolution reaction (HER) and investigated their electronic structures, geometries, stabilities, selectivity, and catalytic activities by using first-principles calculations. The molecular dynamics and thermal stabilities of MXene (Mo2CO2 and Mo2CS2) monolayers were first investigated by using AIMD simulations and phonon dispersion spectra. Based on the Volmer-Heyrovsky pathway, TM/Mo2CO2 (TM = Ti, V, Cr, Co, Mo, Tc, Ru) and TM/Mo2CS2(TM = Cr, Mn, Fe, Zn, Tc, Ru, W, Pt) SACs exhibited good catalytic performance for HER and their ΔGH* values are close to the optimum value (ΔGH* → 0). The calculated ΔGH* values of Ti/Mo2CO2, Mo/Mo2CO2, Tc/Mo2CO2, Ru/Mo2CO2, Zn/Mo2CS2, W/Mo2CS2, Cr/Mo2CS2, and Pt/Mo2CS2 are equal or better than Pt (111) catalyst, making them active and selective catalysts for HER. Moreover, Mo/Mo2CO2 and Pt/Mo2CS2 catalysts exhibited outstanding catalytic performance towards HER much better than the Pt (111) catalyst. Therefore, the present investigation would provide a useful guideline for experimentalists to design MXene-based transition metals SACs for HER and other electrochemical applications.

    Original languageBritish English
    Pages (from-to)969-978
    Number of pages10
    JournalInternational Journal of Hydrogen Energy
    Volume53
    DOIs
    StatePublished - 31 Jan 2024

    Keywords

    • DFT calculations
    • Hydrogen evolution reaction
    • MXene
    • Single-atom catalyst
    • Volcano curve

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