On the design of models for an accurate description of the water – hematite interface

Juan Jose Gutierrez-Sevillano; Agata Podsiadły-Paszkowska; Bartłomiej M. Szyja; Sofia Calero

doi:10.1016/j.apsusc.2021.149884

On the design of models for an accurate description of the water – hematite interface

Juan Jose Gutierrez-Sevillano (Corresponding author)
, Agata Podsiadły-Paszkowska
, Bartłomiej M. Szyja
, Sofia Calero (Corresponding author)

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

3 Citaten (Scopus)

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Samenvatting

In this work we use classical methods to develop an accurate model able to describe the interactions between the molecule of water and the hematite surface. We study the variation of the interaction energy between the water molecule and the surface regarding some geometrical aspects such as the proximity to different parts of the surface, the molecule-surface distance, and the orientation of the molecule. We obtain energy profiles and compare them with results obtained using DFT. In the study we use polarizable and non-polarizable models to find out the best balance between simple and fast models, and accurate results. We found that our developed point charges model reproduces the DFT results better than a core shell model. The obtained force field parameters will make it possible to accelerate the research on the iron oxides and water interfaces used in the description of the water-splitting reaction, which is a low-emission hydrogen source.

Originele taal-2	Engels
Artikelnummer	149884
Aantal pagina's	7
Tijdschrift	Applied Surface Science
Volume	560
DOI's	https://doi.org/10.1016/j.apsusc.2021.149884
Status	Gepubliceerd - 15 sep. 2021

Bibliografische nota

Publisher Copyright:
© 2021 The Author(s)

Financiering

This work is part of the M-ERA.NET 2 research grant nr. 2016/23/Z/ST4/04376 financed by the National Science Centre in Poland, the Spanish Ministerio de Ciencia, Innovación y universidades (PCIN-2017-102 and IJC2018-038162-I) and European Union. The simulations have been performed at the Academic Computing Center TASK in Gdańsk, Poznań Supercomputing and Networking Center and Academic Computer Centre Cyfronet in Kraków, Interdisciplinary Centre for Mathematical and Computational Modeling in Warsaw, and in the HPC services of the University Pablo de Olavide (C3UPO) in Sevilla. This research was supported in part by PL-Grid Infrastructure and by COST (European Cooperation in Science and Technology) within the action CA 18234. This work is part of the M-ERA.NET 2 research grant nr. 2016/23/Z/ST4/04376 financed by the National Science Centre in Poland, the Spanish Ministerio de Ciencia, Innovaci?n y universidades (PCIN-2017-102 and IJC2018-038162-I) and European Union. The simulations have been performed at the Academic Computing Center TASK in Gda?sk, Pozna? Supercomputing and Networking Center and Academic Computer Centre Cyfronet in Krak?w, Interdisciplinary Centre for Mathematical and Computational Modeling in Warsaw, and in the HPC services of the University Pablo de Olavide (C3UPO) in Sevilla. This research was supported in part by PL-Grid Infrastructure and by COST (European Cooperation in Science and Technology) within the action CA 18234.

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10.1016/j.apsusc.2021.149884

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title = "On the design of models for an accurate description of the water – hematite interface",

abstract = "In this work we use classical methods to develop an accurate model able to describe the interactions between the molecule of water and the hematite surface. We study the variation of the interaction energy between the water molecule and the surface regarding some geometrical aspects such as the proximity to different parts of the surface, the molecule-surface distance, and the orientation of the molecule. We obtain energy profiles and compare them with results obtained using DFT. In the study we use polarizable and non-polarizable models to find out the best balance between simple and fast models, and accurate results. We found that our developed point charges model reproduces the DFT results better than a core shell model. The obtained force field parameters will make it possible to accelerate the research on the iron oxides and water interfaces used in the description of the water-splitting reaction, which is a low-emission hydrogen source.",

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note = "Funding Information: This work is part of the M-ERA.NET 2 research grant nr. 2016/23/Z/ST4/04376 financed by the National Science Centre in Poland, the Spanish Ministerio de Ciencia, Innovaci{\'o}n y universidades (PCIN-2017-102 and IJC2018-038162-I) and European Union. The simulations have been performed at the Academic Computing Center TASK in Gda{\'n}sk, Pozna{\'n} Supercomputing and Networking Center and Academic Computer Centre Cyfronet in Krak{\'o}w, Interdisciplinary Centre for Mathematical and Computational Modeling in Warsaw, and in the HPC services of the University Pablo de Olavide (C3UPO) in Sevilla. This research was supported in part by PL-Grid Infrastructure and by COST (European Cooperation in Science and Technology) within the action CA 18234. Funding Information: This work is part of the M-ERA.NET 2 research grant nr. 2016/23/Z/ST4/04376 financed by the National Science Centre in Poland, the Spanish Ministerio de Ciencia, Innovaci?n y universidades (PCIN-2017-102 and IJC2018-038162-I) and European Union. The simulations have been performed at the Academic Computing Center TASK in Gda?sk, Pozna? Supercomputing and Networking Center and Academic Computer Centre Cyfronet in Krak?w, Interdisciplinary Centre for Mathematical and Computational Modeling in Warsaw, and in the HPC services of the University Pablo de Olavide (C3UPO) in Sevilla. This research was supported in part by PL-Grid Infrastructure and by COST (European Cooperation in Science and Technology) within the action CA 18234. Publisher Copyright: {\textcopyright} 2021 The Author(s)",

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AU - Podsiadły-Paszkowska, Agata

AU - Szyja, Bartłomiej M.

AU - Calero, Sofia

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N2 - In this work we use classical methods to develop an accurate model able to describe the interactions between the molecule of water and the hematite surface. We study the variation of the interaction energy between the water molecule and the surface regarding some geometrical aspects such as the proximity to different parts of the surface, the molecule-surface distance, and the orientation of the molecule. We obtain energy profiles and compare them with results obtained using DFT. In the study we use polarizable and non-polarizable models to find out the best balance between simple and fast models, and accurate results. We found that our developed point charges model reproduces the DFT results better than a core shell model. The obtained force field parameters will make it possible to accelerate the research on the iron oxides and water interfaces used in the description of the water-splitting reaction, which is a low-emission hydrogen source.

AB - In this work we use classical methods to develop an accurate model able to describe the interactions between the molecule of water and the hematite surface. We study the variation of the interaction energy between the water molecule and the surface regarding some geometrical aspects such as the proximity to different parts of the surface, the molecule-surface distance, and the orientation of the molecule. We obtain energy profiles and compare them with results obtained using DFT. In the study we use polarizable and non-polarizable models to find out the best balance between simple and fast models, and accurate results. We found that our developed point charges model reproduces the DFT results better than a core shell model. The obtained force field parameters will make it possible to accelerate the research on the iron oxides and water interfaces used in the description of the water-splitting reaction, which is a low-emission hydrogen source.

KW - Catalyst

KW - DFT

KW - Substitutions

KW - Water splitting

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DO - 10.1016/j.apsusc.2021.149884

M3 - Article

AN - SCOPUS:85105884312

SN - 0169-4332

VL - 560

JO - Applied Surface Science

JF - Applied Surface Science

M1 - 149884

ER -

On the design of models for an accurate description of the water – hematite interface

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Bibliografische nota

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