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- W3205200239 endingPage "151613" @default.
- W3205200239 startingPage "151613" @default.
- W3205200239 abstract "In borophene, vacancy is a major reason for stability. However, a detailed understanding relating to vacancy and electronic property remains unexplored. Using Density Functional Theory (DFT) the effect of vacancy and doping on stability, electronic and catalytic properties of borophene is addressed in this work. It is shown how vacancy increases σ-electrons and decreases π-electrons of the neighboring boron atoms with the magnitude decreasing from 4 to 6-coordinated atoms, thereby contributing to their stability. The role of single and dual carbon doping on σ- and π-occupancy is explored. In addition, we have shown that dual carbon doping on β12-borophene analogue reduces the overpotential for oxygen evolution reaction (OER). We observed that the charge deficient boron atom helps in the reduction of oxygen binding and can decrease the overpotential towards OER. Overall, this work would help in fundamental understanding towards borophene stability and aid in choosing the suitable dopant for catalytic applications considering the stability." @default.
- W3205200239 created "2021-10-25" @default.
- W3205200239 creator A5028088995 @default.
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- W3205200239 date "2022-02-01" @default.
- W3205200239 modified "2023-10-18" @default.
- W3205200239 title "Origin of pure and C doped borophene stability and its activity for OER" @default.
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- W3205200239 doi "https://doi.org/10.1016/j.apsusc.2021.151613" @default.
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