title: Transition Metal-Promoted V2CO2(MXenes): A New and Highly Active Catalyst for Hydrogen Evolution Reaction.
abstract: Developing alternatives to precious Pt for hydrogen production from water splitting is central to the area of renewable energy. This work predicts extremely high catalytic activity of transition metal (Fe, Co, and Ni) promoted two-dimensional MXenes, fully oxidized vanadium carbides (V2CO2), for hydrogen evolution reaction (HER). The first-principle calculations show that the introduction of transition metal can greatly weaken the strong binding between hydrogen and oxygen and engineer the hydrogen adsorption free energy to the optimal value ≈0 eV by choosing the suitable type and coverage of the promoters as well as the active sites. Strain engineering on the performance of transition metal promoted V2CO2further reveals that the excellent HER activities can maintain well while those poor ones can be modulated to be highly active. This study provides new possibilities for cost-effective alternatives to Pt in HER and for the application of 2D MXenes.
authors.affiliation: Department of Physics Southeast University Nanjing 211189 China.
authors.forename: Chongyi
authors.initials: C
authors.lastname: Ling
authors.affiliation: Department of Physics Southeast University Nanjing 211189 China.
authors.forename: Li
authors.initials: L
authors.lastname: Shi
authors.affiliation: Department of Physics Southeast University Nanjing 211189 China.
authors.forename: Yixin
authors.initials: Y
authors.lastname: Ouyang
authors.affiliation: Department of Physics Southeast University Nanjing 211189 China.
authors.forename: Qian
authors.initials: Q
authors.lastname: Chen
authors.affiliation: Department of Physics Southeast University Nanjing 211189 China; Synergetic Innovation Center for Quantum Effects and Applications (SICQEA) Hunan Normal University Changsha 410081 China.
authors.forename: Jinlan
authors.initials: J
authors.lastname: Wang
keywords: MXenes; first principle; hydrogen evolution reaction; vanadium carbides