Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide-Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3

It is demonstrated by means of ultra high vacuum (UHV) surface-sensitive techniques and periodic density functional theory (DFT) calculations that the electronic and NO− adsorption properties of nanosized Ni clusters deposited onto the α-Al2O3 (0001) surface significantly depend upon the size of the...

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Главные авторы:	Abaev, V. T., Абаев, В. Т.
Formato:	Статья
Idioma:	English
Publicado:	John Wiley and Sons Ltd 2024
Темы:	Alumina UHV surface science techniques DFT theory Molecular adsorption Nickel Nitric oxide Oxide-supported metal nanoparticles Thin films
Acceso en liña:	https://dspace.ncfu.ru/handle/123456789/29253
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spelling	ir-123456789-292532024-11-27T12:35:33Z Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide-Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3 Abaev, V. T. Абаев, В. Т. Alumina UHV surface science techniques DFT theory Molecular adsorption Nickel Nitric oxide Oxide-supported metal nanoparticles Thin films It is demonstrated by means of ultra high vacuum (UHV) surface-sensitive techniques and periodic density functional theory (DFT) calculations that the electronic and NO− adsorption properties of nanosized Ni clusters deposited onto the α-Al2O3 (0001) surface significantly depend upon the size of the cluster. The properties of the Ni cluster of the size of 2 nm and lower are predominantly determined by the formation of the Ni/Al2O3 interface bond notably polarized towards the oxide. As a result, the metal cluster acquires a net positive charge manifested by the bond strengthening of adsorbed NO compared to the bulk Ni substrate. With the increasing size of the cluster, the Ni/Al2O3 interfacial bond depolarizes due to the growing of lateral Ni–Ni interaction. With a mean coverage of Ni on the alumina surface exceeding 0.25 equivalent monolayers, their properties in terms of adsorption behavior of NO resemble those that are characteristic for the bulk Ni substrate. Such a size dependence offers an opportunity to tune the properties of metal clusters and the metal/oxide system as a whole, for example, to achieve the required electronic and adsorption-reaction properties. 2024-11-27T12:34:47Z 2024-11-27T12:34:47Z 2024 Статья Magkoev T., Men Y., Behjatmanesh-Ardakani R., Elahifard M., Abaev V., Chalikidi P., Magkoev T., Ashkhotov O. Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide-Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3 // Surface and Interface Analysis. - 2024. - 56 (12). - pp. 842 - 850. - DOI: 10.1002/sia.7350 https://dspace.ncfu.ru/handle/123456789/29253 en Surface and Interface Analysis application/pdf John Wiley and Sons Ltd
institution	СКФУ
collection	Репозиторий
language	English
topic	Alumina UHV surface science techniques DFT theory Molecular adsorption Nickel Nitric oxide Oxide-supported metal nanoparticles Thin films
spellingShingle	Alumina UHV surface science techniques DFT theory Molecular adsorption Nickel Nitric oxide Oxide-supported metal nanoparticles Thin films Abaev, V. T. Абаев, В. Т. Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide-Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3
description	It is demonstrated by means of ultra high vacuum (UHV) surface-sensitive techniques and periodic density functional theory (DFT) calculations that the electronic and NO− adsorption properties of nanosized Ni clusters deposited onto the α-Al2O3 (0001) surface significantly depend upon the size of the cluster. The properties of the Ni cluster of the size of 2 nm and lower are predominantly determined by the formation of the Ni/Al2O3 interface bond notably polarized towards the oxide. As a result, the metal cluster acquires a net positive charge manifested by the bond strengthening of adsorbed NO compared to the bulk Ni substrate. With the increasing size of the cluster, the Ni/Al2O3 interfacial bond depolarizes due to the growing of lateral Ni–Ni interaction. With a mean coverage of Ni on the alumina surface exceeding 0.25 equivalent monolayers, their properties in terms of adsorption behavior of NO resemble those that are characteristic for the bulk Ni substrate. Such a size dependence offers an opportunity to tune the properties of metal clusters and the metal/oxide system as a whole, for example, to achieve the required electronic and adsorption-reaction properties.
format	Статья
author	Abaev, V. T. Абаев, В. Т.
author_facet	Abaev, V. T. Абаев, В. Т.
author_sort	Abaev, V. T.
title	Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide-Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3
title_short	Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide-Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3
title_full	Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide-Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3
title_fullStr	Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide-Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3
title_full_unstemmed	Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide-Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3
title_sort	combined experimental and periodic dft study of the size dependence of adsorption properties of oxide-supported metal nanoclusters: a case of no on ni/al2o3
publisher	John Wiley and Sons Ltd
publishDate	2024
url	https://dspace.ncfu.ru/handle/123456789/29253
work_keys_str_mv	AT abaevvt combinedexperimentalandperiodicdftstudyofthesizedependenceofadsorptionpropertiesofoxidesupportedmetalnanoclustersacaseofnoonnial2o3 AT abaevvt combinedexperimentalandperiodicdftstudyofthesizedependenceofadsorptionpropertiesofoxidesupportedmetalnanoclustersacaseofnoonnial2o3
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Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide-Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3

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