title: Promoted Electrochemical Performance of β-MnO2through Surface Engineering.
abstract: Different crystal facets with different surface atomic configurations and physical/chemical properties will have distinct electrochemical performances during their surface/near-surface redox reactions, and it is important to realize the controllable synthesis of high active surfaces for electrode materials. Herein, using first-principles calculations, the electrochemical performances of different surfaces of β-MnO2were investigated. Higher surface adsorption pseudocapacitance and lower ion diffusion barrier from the surface to the near surface make the {001} surface of β-MnO2superior to other surfaces when acting as an electrode material. Moreover, β-MnO2with a large percentage of the {001} surface was predicted to be obtained through surface F-termination. F-termination decreases the surface energy of the {001} surface while suppressing the growth of {110} surface, which demonstrated as the surface with a much lower electrochemical performance. This work might provide a feasible strategy to synthesize anticipated surfaces with a high electrochemical performance for transition metal oxides.
authors.affiliation: School of Optical and Electronic Information, Huazhong University of Science and Technology , Wuhan, Hubei 430074, People's Republic of China.
authors.forename: Chi
authors.identifier: http://orcid.org/0000-0003-2479-9657
authors.initials: C
authors.lastname: Chen
authors.affiliation: School of Optical and Electronic Information, Huazhong University of Science and Technology , Wuhan, Hubei 430074, People's Republic of China.
authors.forename: Kui
authors.initials: K
authors.lastname: Xu
authors.affiliation: School of Optical and Electronic Information, Huazhong University of Science and Technology , Wuhan, Hubei 430074, People's Republic of China.
authors.forename: Xiao
authors.initials: X
authors.lastname: Ji
authors.affiliation: School of Optical and Electronic Information, Huazhong University of Science and Technology , Wuhan, Hubei 430074, People's Republic of China.
authors.forename: Ling
authors.initials: L
authors.lastname: Miao
authors.affiliation: School of Optical and Electronic Information, Huazhong University of Science and Technology , Wuhan, Hubei 430074, People's Republic of China.
authors.forename: Jianjun
authors.initials: J
authors.lastname: Jiang
keywords: DFT; F-termination; adsorption; diffusion; surface energy; β-MnO2