First-principles screening of Pt doped Ti2CNL (N = O, S and Se, L = F, Cl, Br and I) as high-performance catalysts for ORR/OER

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Original languageEnglish
Article number153574
Journal / PublicationApplied Surface Science
Online published5 May 2022
Publication statusPublished - 15 Sept 2022


Developing high-activity and low-cost oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) bifunctional catalysts is strategic to metal-air batteries. Herein, based on the idea that functionalized atoms can adjust the electronic properties of MXenes-based catalysts, we have screened some catalysts with high catalytic activity for ORR/OER using first-principles calculations. Specifically, we firstly explored the stability of Pt doped Ti2CNL ((N = F, Cl, Br and I, L = O, S and Se)) and Ti2CN(L)2 though calculating the vacancy formation energy and binding energy. Moreover, compared the overpotential of Pt doped Ti2CN(L)2 and Ti2CNL for ORR and OER, the Janus-MXenes configurations can tune the d-band center, work-function, density of state (DOS) and charge distribution of the catalysts, and then improve the catalytic performance of catalysts. Pt-VS-Ti2CSBr, Pt-VI-Ti2COI and Pt-VS-Ti2CSBr as ORR, OER and ORR/OER bifunctional catalysts were revealed due to their ultra-low overpotential of 0.35, 0.34 and 0.79 V, respectively. Additionally, compared to H ions, the catalyst preferentially adsorbs O2, thus ensuring the ORR advantage to proceed rather than hydrogen evolution reaction (HER). Even so, Pt-VO-Ti2COI, Pt-VS-Ti2CSI and Pt-VSe-Ti2CSeI have high activity for HER. Our work not only screened out catalysts with encouraging catalytic performance but also guided the design of high-performance catalysts.

Research Area(s)

  • Bifunctional atom, Double empty orbitals, First-principles, Janus-MXenes

Citation Format(s)