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Rastkar Ebrahimzadeh, Alireza, Rastegar, Sima, Jahanbin Sardroodi, Jaber. (1399). MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, (), -. doi: 10.22034/jna.2021.1913858.1237
Alireza Rastkar Ebrahimzadeh; Sima Rastegar; Jaber Jahanbin Sardroodi. "MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory". نشریه علمی پژوهشی دانشگاه آزاد اسلامی, , , 1399, -. doi: 10.22034/jna.2021.1913858.1237
Rastkar Ebrahimzadeh, Alireza, Rastegar, Sima, Jahanbin Sardroodi, Jaber. (1399). 'MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory', نشریه علمی پژوهشی دانشگاه آزاد اسلامی, (), pp. -. doi: 10.22034/jna.2021.1913858.1237
Rastkar Ebrahimzadeh, Alireza, Rastegar, Sima, Jahanbin Sardroodi, Jaber. MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 1399; (): -. doi: 10.22034/jna.2021.1913858.1237

MXene-based Nanostructures for Water Splitting Process Using the Density Functional Theory

Journal of Nanoanalysis
مقالات آماده انتشار، پذیرفته شده، انتشار آنلاین از تاریخ 29 دی 1399
نوع مقاله: Original Research Paper
شناسه دیجیتال (DOI): 10.22034/jna.2021.1913858.1237
نویسندگان
Alireza Rastkar Ebrahimzadeh* 1؛ Sima Rastegar1؛ Jaber Jahanbin Sardroodi2
1Department of Physics, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran
2Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran
چکیده
Solar energy reserving and conversion into usable chemical energy with semiconductor photocatalysts help a promising method to solve both energy and environmental issues. Green and efficient energy technologies are crucial where nanoscience could change the paradigm shift from fossil fuels to renewable sources. One of the most attractive cases is solar energy utilization to earn electricity or chemical fuel based on semiconductor nanomaterials ability to function as photocatalysts promoting various oxidation and reduction reactions under sunlight. Recently, two-dimensional (2D) materials have attracted particular focus because of their charming properties. We report on a novel class of two-dimensional photocatalysts for hydrogen generation via water splitting. In this paper, by Density Functional Theory (DFT) calculations, we investigated Hf2CO2 as two-dimensional transition metal carbides, referred to as MXene, to understand its photocatalytic properties. Using this method, we theoretically investigated the structural, electronic, and optical properties of MXene-based nanostructures such as Hf2CO2 that calculated using GGA-PBE and HSE06 functionals. The lattice constant for GGA-PBE functional for Hf2CO2 is 3.3592A°. The calculated band gaps for GGA-PBE and HSE06 functionals for two-dimensional Hf2CO2 MXene were 0.92 and 1.75 eV, respectively. This MXene-based nanostructure also exhibits excellent optical absorption performance. Hence, Hf2CO2 is a promising photocatalytic material.
کلیدواژه‌ها
MXene؛ Photocatalyst؛ Water Splitting؛ DFT؛ Hybrid Functional
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تعداد مشاهده مقاله: 3,100


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