TY - JOUR
T1 - Computational screening of oxygen and sulfur decorated MXene supported transitions metal single-atom catalysts for hydrogen evolution reaction
AU - Hussain, Sajjad
AU - Talib, Shamraiz Hussain
AU - Mohamed, Sharmarke
AU - Zhao, Ruiqi
AU - Qurashi, Ahsanulhaq
AU - Li, Jun
AU - Lu, Zhansheng
N1 - Publisher Copyright:
© 2023
PY - 2024/1/31
Y1 - 2024/1/31
N2 - 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.
AB - 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.
KW - DFT calculations
KW - Hydrogen evolution reaction
KW - MXene
KW - Single-atom catalyst
KW - Volcano curve
UR - http://www.scopus.com/inward/record.url?scp=85179782517&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2023.11.330
DO - 10.1016/j.ijhydene.2023.11.330
M3 - Article
AN - SCOPUS:85179782517
SN - 0360-3199
VL - 53
SP - 969
EP - 978
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
ER -