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    In Silico Band-Gap Engineering of Cr2C MXenes as Efficient Photocatalysts for Water-Splitting Reactions

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    in-silico-band-gap-engineering-of-cr2c-mxenes-as-efficient-photocatalysts-for-water-splitting-reactions.pdf (5.150Mb)
    Date
    2022
    Author
    Ibrahim, Ismail A.M.
    Abdel-Azeim, Safwat
    El-Nahas, Ahmed Mahmoud
    Kühn, Oliver
    Chung, Chanyeup
    El-Zatahry, Ahmed
    Shibl, Mohamed F.
    ...show more authors ...show less authors
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    Abstract
    Hydrogen is a significantly advantageous clean and sustainable energy carrier over other energy sources. Therefore, hydrogen production using water-splitting technology is a promising strategy as a clean source of energy. In this work, we computationally explored the effect of different surface functionalization on the structural, electronic, and optical properties of Cr2CT2 MXenes (T = F, Cl, H, and OH) for water-splitting applications. The pure functionalization resulted in antiferromagnetic (AFM) spin-unpolarized MXenes, while the mixed functionalization induced asymmetric AFM semiconductor formation. A tunable band gap size is achievable under different functionalization of Cr2CT2 MXenes. Most of the functionalized Cr2CT2 MXenes display band gaps in the visible range with band edge alignment appropriate for water-splitting reactions. In addition, an indirect band gap characteristic is observed for some of the functionalized MXenes, which is beneficial for the spatial charge pair separation and migration. The results presented herein enrich our understanding of the optoelectronic properties of potential functionalized MXenes as photocatalysts for water-splitting reactions and inspire experimentalists to find the suitable MXene candidate for such applications.
    DOI/handle
    http://dx.doi.org/10.1021/acs.jpcc.2c03622
    http://hdl.handle.net/10576/67822
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    • Center for Sustainable Development Research [‎359‎ items ]
    • Mathematics, Statistics & Physics [‎810‎ items ]

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