First-principle calculations on the structure, electronic property and catalytic activity for hydrogen evolution reaction of 2D transition-metal borides

We carried out the first-principle calculations on the structure, thermal stability, magnetic configuration, electronic structure, and electrocatalytic activity for hydrogen evolution reaction (HER) of a class of two-dimensional (2D) transition metal borides (MBenes, where M is Mn, Fe, Cr and Mo; B...

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Bibliographic Details
Published in:Materials chemistry and physics 2020-10, Vol.253, p.123334, Article 123334
Main Authors: Liu, Xin, Ge, Xiaoli, Dong, Yao, Fu, Kun, Meng, Fanbin, Si, Ruihao, Zhang, Minghui, Xu, Xuewen
Format: Article
Language:English
Subjects:
Borides
Boron
Catalytic activity
Chromium
Configurations
Dispersion curve analysis
Electronic structure
First principles
First-principle calculations
Free energy
Hydrogen evolution reaction
Hydrogen evolution reactions
Hydrogen-based energy
Iron
Magnetic configuration
Manganese
Molecular dynamics
Molybdenum
Structural stability
Thermal stability
Transition metals
Unit cell
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Summary:We carried out the first-principle calculations on the structure, thermal stability, magnetic configuration, electronic structure, and electrocatalytic activity for hydrogen evolution reaction (HER) of a class of two-dimensional (2D) transition metal borides (MBenes, where M is Mn, Fe, Cr and Mo; B is boron). The structural and thermal stability of the MBenes was estimated with the cohesive energy, the phonon dispersion curves and the ab initio molecular dynamics (AIMD) simulation calculations. The effects of functionalized groups on the structure of MBenes were also discussed. The magnetic configuration at ground state of both MBenes and their precursors was studied with a sample model. All stable MBenes exhibit metallic transport performance. The valence electrons are generally localized around B–B chains in the unit cell of MBenes, which results in the good stability of MBenes. The free energy of hydrogen adsorption of Mn2B2 is 2 meV for the coverage of 1/8, implying that this 2D boride is a promising candidate for HER application. •The stability and magnetic configurations of MBenes were studied with DFT calculations.•The common feature of DOS plots of MBenes is the presence of pseudogap.•Mn2B2 is a promising electrocatalyst for HER.
ISSN:0254-0584
1879-3312
DOI:10.1016/j.matchemphys.2020.123334