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Transition Metal Modification and Carbon Vacancies Promoted Cr2CO2(MXenes): A New Opportunity for Highly Active Catalyst for Hydrogen Evolution Reaction

Abstract

Electrocatalysis has the potential to become a more sustainable approach to generate hydrogen as a clean energy carrier. Developing alternatives to precious metal (Pt, Pd and Ir) for hydrogen production from water splitting is the central in the area of renewable energy. Two-dimensional metal carbide and nitride (MXenes) materials have shown characteristics of promising catalysts for hydrogen evolution reaction (HER). Herein, we performed density functional calculations to predict the stability and electrocatalytics performance of 2D Cr2CO2 with transition metal modification and carbon vacancy engineering. Our results indicated that pure Cr2C and Cr2CO2 MXenes are conductive, which was favored to charge transfer during the HER. The Cr2C are tended to be fully terminated by O* under standard conditions [pH=0, p(H2)=1 bar, and U=0 V vs standard conditions]. The modification of transition metals could tune the reaction Gibbs free energy for the adsorption of atomic hydrogen (∆GH*) on the Cr2CO2 to close to 0 eV (ideal value) at suitable TM coverage modification. Charge transfer analysis suggested that surface O atoms gain more electrons after transition metal, and therefore weakened the bonding interaction with H atoms to compare with pure Cr2CO2. The HER performance of Cr2CO2 can also be improved via carbon vacancy engineering. These results indicated that transition metal surface modification and carbon vacancy are effective ways for achieving a promising electrocatalysts for HER by water splitting.

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Publication details

The article was received on 10 Aug 2018, accepted on 25 Sep 2018 and first published on 26 Sep 2018


Article type: Paper
DOI: 10.1039/C8TA07749E
Citation: J. Mater. Chem. A, 2018, Accepted Manuscript
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    Transition Metal Modification and Carbon Vacancies Promoted Cr2CO2(MXenes): A New Opportunity for Highly Active Catalyst for Hydrogen Evolution Reaction

    Y. Cheng, J. Dai, Y. Zhang and Y. Song, J. Mater. Chem. A, 2018, Accepted Manuscript , DOI: 10.1039/C8TA07749E

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