First-Principles Study of MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< Quantum Dots: Electronic Properties and Hydrogen Evolution Reaction

The electronic and catalytic properties of two-dimensional MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< quantum dots are investigated using density functional theory investigations. The stability of the considered structures is confirmed by the positive bi...
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Autor*in:	Omar H. Abd-Elkader [verfasserIn] Hazem Abdelsalam [verfasserIn] Mahmoud A. S. Sakr [verfasserIn] Abdallah A. Shaltout [verfasserIn] Qinfang Zhang [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	MoS WS and NbS quantum dots DFT electronic properties

Übergeordnetes Werk:	In: Crystals - MDPI AG, 2011, 13(2023), 7, p 994
Übergeordnetes Werk:	volume:13 ; year:2023 ; number:7, p 994

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/cryst13070994

Katalog-ID:	DOAJ093922728

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allfieldsSound	10.3390/cryst13070994 doi (DE-627)DOAJ093922728 (DE-599)DOAJ5f631950c7644bd6b2ee9ac51a706e55 DE-627 ger DE-627 rakwb eng QD901-999 Omar H. Abd-Elkader verfasserin aut First-Principles Study of MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< Quantum Dots: Electronic Properties and Hydrogen Evolution Reaction 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The electronic and catalytic properties of two-dimensional MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< quantum dots are investigated using density functional theory investigations. The stability of the considered structures is confirmed by the positive binding energies and the real vibrational frequencies in the infrared spectra. The ab initio molecular dynamics simulations show that these nanodots are thermally stable at 300 K with negligible changes in the potential energy and metal–S bonds. The pristine nanodots are semiconductors with energy gaps ranging from 2.6 to 3 eV. Edge sulfuration significantly decreases the energy gap of MoS<sub<2</sub< and WS<sub<2</sub< to 1.85 and 0.75 eV, respectively. The decrease is a result of the evolution of low-energy molecular orbitals by the passivating S-atoms. The energy gap of NbS<sub<2</sub< is not affected, which could be due to the spin doublet state. Molecular electrostatic potentials reveal that the edge sulfur/transition metal atoms are electrophilic/nucleophilic sites, while the surface atoms are almost neutral sites. MoS<sub<2</sub< quantum dots show an interestingly low change in the hydrogen adsorption free energy ~0.007 eV, which makes them competitive for hydrogen evolution catalysts. MoS<sub<2</sub< WS<sub<2</sub< and NbS<sub<2</sub< quantum dots DFT electronic properties Crystallography Hazem Abdelsalam verfasserin aut Mahmoud A. S. Sakr verfasserin aut Abdallah A. Shaltout verfasserin aut Qinfang Zhang verfasserin aut In Crystals MDPI AG, 2011 13(2023), 7, p 994 (DE-627)718303067 (DE-600)2661516-2 20734352 nnns volume:13 year:2023 number:7, p 994 https://doi.org/10.3390/cryst13070994 kostenfrei https://doaj.org/article/5f631950c7644bd6b2ee9ac51a706e55 kostenfrei https://www.mdpi.com/2073-4352/13/7/994 kostenfrei https://doaj.org/toc/2073-4352 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 13 2023 7, p 994
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callnumber-first	Q - Science
author	Omar H. Abd-Elkader
spellingShingle	Omar H. Abd-Elkader misc QD901-999 misc MoS<sub<2</sub< misc WS<sub<2</sub< misc and NbS<sub<2</sub< misc quantum dots misc DFT misc electronic properties misc Crystallography First-Principles Study of MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< Quantum Dots: Electronic Properties and Hydrogen Evolution Reaction
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topic_title	QD901-999 First-Principles Study of MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< Quantum Dots: Electronic Properties and Hydrogen Evolution Reaction MoS<sub<2</sub< WS<sub<2</sub< and NbS<sub<2</sub< quantum dots DFT electronic properties
topic	misc QD901-999 misc MoS<sub<2</sub< misc WS<sub<2</sub< misc and NbS<sub<2</sub< misc quantum dots misc DFT misc electronic properties misc Crystallography
topic_unstemmed	misc QD901-999 misc MoS<sub<2</sub< misc WS<sub<2</sub< misc and NbS<sub<2</sub< misc quantum dots misc DFT misc electronic properties misc Crystallography
topic_browse	misc QD901-999 misc MoS<sub<2</sub< misc WS<sub<2</sub< misc and NbS<sub<2</sub< misc quantum dots misc DFT misc electronic properties misc Crystallography
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title	First-Principles Study of MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< Quantum Dots: Electronic Properties and Hydrogen Evolution Reaction
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title_full	First-Principles Study of MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< Quantum Dots: Electronic Properties and Hydrogen Evolution Reaction
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author_browse	Omar H. Abd-Elkader Hazem Abdelsalam Mahmoud A. S. Sakr Abdallah A. Shaltout Qinfang Zhang
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author-letter	Omar H. Abd-Elkader
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title_sort	first-principles study of mos<sub<2</sub<, ws<sub<2</sub<, and nbs<sub<2</sub< quantum dots: electronic properties and hydrogen evolution reaction
callnumber	QD901-999
title_auth	First-Principles Study of MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< Quantum Dots: Electronic Properties and Hydrogen Evolution Reaction
abstract	The electronic and catalytic properties of two-dimensional MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< quantum dots are investigated using density functional theory investigations. The stability of the considered structures is confirmed by the positive binding energies and the real vibrational frequencies in the infrared spectra. The ab initio molecular dynamics simulations show that these nanodots are thermally stable at 300 K with negligible changes in the potential energy and metal–S bonds. The pristine nanodots are semiconductors with energy gaps ranging from 2.6 to 3 eV. Edge sulfuration significantly decreases the energy gap of MoS<sub<2</sub< and WS<sub<2</sub< to 1.85 and 0.75 eV, respectively. The decrease is a result of the evolution of low-energy molecular orbitals by the passivating S-atoms. The energy gap of NbS<sub<2</sub< is not affected, which could be due to the spin doublet state. Molecular electrostatic potentials reveal that the edge sulfur/transition metal atoms are electrophilic/nucleophilic sites, while the surface atoms are almost neutral sites. MoS<sub<2</sub< quantum dots show an interestingly low change in the hydrogen adsorption free energy ~0.007 eV, which makes them competitive for hydrogen evolution catalysts.
abstractGer	The electronic and catalytic properties of two-dimensional MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< quantum dots are investigated using density functional theory investigations. The stability of the considered structures is confirmed by the positive binding energies and the real vibrational frequencies in the infrared spectra. The ab initio molecular dynamics simulations show that these nanodots are thermally stable at 300 K with negligible changes in the potential energy and metal–S bonds. The pristine nanodots are semiconductors with energy gaps ranging from 2.6 to 3 eV. Edge sulfuration significantly decreases the energy gap of MoS<sub<2</sub< and WS<sub<2</sub< to 1.85 and 0.75 eV, respectively. The decrease is a result of the evolution of low-energy molecular orbitals by the passivating S-atoms. The energy gap of NbS<sub<2</sub< is not affected, which could be due to the spin doublet state. Molecular electrostatic potentials reveal that the edge sulfur/transition metal atoms are electrophilic/nucleophilic sites, while the surface atoms are almost neutral sites. MoS<sub<2</sub< quantum dots show an interestingly low change in the hydrogen adsorption free energy ~0.007 eV, which makes them competitive for hydrogen evolution catalysts.
abstract_unstemmed	The electronic and catalytic properties of two-dimensional MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< quantum dots are investigated using density functional theory investigations. The stability of the considered structures is confirmed by the positive binding energies and the real vibrational frequencies in the infrared spectra. The ab initio molecular dynamics simulations show that these nanodots are thermally stable at 300 K with negligible changes in the potential energy and metal–S bonds. The pristine nanodots are semiconductors with energy gaps ranging from 2.6 to 3 eV. Edge sulfuration significantly decreases the energy gap of MoS<sub<2</sub< and WS<sub<2</sub< to 1.85 and 0.75 eV, respectively. The decrease is a result of the evolution of low-energy molecular orbitals by the passivating S-atoms. The energy gap of NbS<sub<2</sub< is not affected, which could be due to the spin doublet state. Molecular electrostatic potentials reveal that the edge sulfur/transition metal atoms are electrophilic/nucleophilic sites, while the surface atoms are almost neutral sites. MoS<sub<2</sub< quantum dots show an interestingly low change in the hydrogen adsorption free energy ~0.007 eV, which makes them competitive for hydrogen evolution catalysts.
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container_issue	7, p 994
title_short	First-Principles Study of MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< Quantum Dots: Electronic Properties and Hydrogen Evolution Reaction
url	https://doi.org/10.3390/cryst13070994 https://doaj.org/article/5f631950c7644bd6b2ee9ac51a706e55 https://www.mdpi.com/2073-4352/13/7/994 https://doaj.org/toc/2073-4352
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author2	Hazem Abdelsalam Mahmoud A. S. Sakr Abdallah A. Shaltout Qinfang Zhang
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First-Principles Study of MoS<sub<2</sub<, WS<sub<2</sub<, and NbS<sub<2</sub< Quantum Dots: Electronic Properties and Hydrogen Evolution Reaction

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