Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction

Abstract Two-dimensional (2D) transition metal carbonitrides (MXene) have attracted growing interest in electrocatalytic hydrogen production due to its structural and electronic properties. In this work, the hydrogen evolution reaction (HER) activity of all 64 O-terminated ordered double transition...

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Autores principales:	Zhoulan Zeng, Xingzhu Chen, Kaiyi Weng, Yang Wu, Peng Zhang, Jizhou Jiang, Neng Li
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/94bc5aea3fb84f67afd2b9247120e083
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spelling	oai:doaj.org-article:94bc5aea3fb84f67afd2b9247120e0832021-12-02T15:57:19ZComputational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction10.1038/s41524-021-00550-42057-3960https://doaj.org/article/94bc5aea3fb84f67afd2b9247120e0832021-06-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00550-4https://doaj.org/toc/2057-3960Abstract Two-dimensional (2D) transition metal carbonitrides (MXene) have attracted growing interest in electrocatalytic hydrogen production due to its structural and electronic properties. In this work, the hydrogen evolution reaction (HER) activity of all 64 O-terminated ordered double transition metal carbonitrides in the form of M′2M″CNO2 (M′ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; M″ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) has been investigated by well-defined density functional theory (DFT) calculations. The results indicate that there are 11 M′2M″CNO2-MXene candidates whose HER performance is superior to that of Pt. Moreover, according to the stability screening, it is proved that Ti2NbCNO2, Mo2TiCNO2, and Ti2VCNO2 are more stable than other candidates. Especially, Ti2NbCNO2 have the potential to be perfect HER catalyst with the small Gibbs free energies of hydrogen adsorption (ΔG H) value of 0.02 eV, abundant catalytic sites on the C-side, and better stability. This work paves the way on designing excellent HER catalyst candidates based on M′2M″CNO2-MXenes.Zhoulan ZengXingzhu ChenKaiyi WengYang WuPeng ZhangJizhou JiangNeng LiNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Zhoulan Zeng Xingzhu Chen Kaiyi Weng Yang Wu Peng Zhang Jizhou Jiang Neng Li Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction
description	Abstract Two-dimensional (2D) transition metal carbonitrides (MXene) have attracted growing interest in electrocatalytic hydrogen production due to its structural and electronic properties. In this work, the hydrogen evolution reaction (HER) activity of all 64 O-terminated ordered double transition metal carbonitrides in the form of M′2M″CNO2 (M′ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; M″ = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) has been investigated by well-defined density functional theory (DFT) calculations. The results indicate that there are 11 M′2M″CNO2-MXene candidates whose HER performance is superior to that of Pt. Moreover, according to the stability screening, it is proved that Ti2NbCNO2, Mo2TiCNO2, and Ti2VCNO2 are more stable than other candidates. Especially, Ti2NbCNO2 have the potential to be perfect HER catalyst with the small Gibbs free energies of hydrogen adsorption (ΔG H) value of 0.02 eV, abundant catalytic sites on the C-side, and better stability. This work paves the way on designing excellent HER catalyst candidates based on M′2M″CNO2-MXenes.
format	article
author	Zhoulan Zeng Xingzhu Chen Kaiyi Weng Yang Wu Peng Zhang Jizhou Jiang Neng Li
author_facet	Zhoulan Zeng Xingzhu Chen Kaiyi Weng Yang Wu Peng Zhang Jizhou Jiang Neng Li
author_sort	Zhoulan Zeng
title	Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction
title_short	Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction
title_full	Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction
title_fullStr	Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction
title_full_unstemmed	Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction
title_sort	computational screening study of double transition metal carbonitrides m′2m″cno2-mxene as catalysts for hydrogen evolution reaction
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/94bc5aea3fb84f67afd2b9247120e083
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Computational screening study of double transition metal carbonitrides M′2M″CNO2-MXene as catalysts for hydrogen evolution reaction

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