First-principle study of the properties in BaTiO3 and the electronic structure of H2O adsorption on BaTiO3 - Details

author：

Wang, Jiao (Wang, Jiao.) ^[1] | Xing, Zhiguo (Xing, Zhiguo.) ^[2] | Lu, Zhenlin (Lu, Zhenlin.) ^[3] | Ding, Kaining (Ding, Kaining.) ^[4] | Wang, Haidou (Wang, Haidou.) ^[5]

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Abstract：

The　properties　of　BaTiO3　and　the　electronic　structure　of　H2O　adsorption　on　BaTiO3　were　investigated　by　using　first　principle　calculations　based　on　density　functional　theory.　The　calculated　results　show　that　the　orbital　hybridization　between　Ti　and　O　is　stronger　than　that　between　Ba　and　O.　With　the　increase　of　energy,　reflex　points　in　the　form　of　random　fluctuation　and　the　anisotropy　of　crystal　clear.　Enthalpy　and　heat　capacity　varies　with　temperature　rise,　while　free　energy　fall.　H　bonds　are　formed　between　the　hydrogen　of　water　and　the　surface　oxygen　of　BaTiO3　and　between　the　hydrogen　of　hydroxyl　and　the　surface　oxygen　of　BaTiO3.　The　adsorption　process　of　BaTiO3　adsorbing　H2O　is　a　physical　process　and　ΔH　©　2020　Wiley　Periodicals　LLC

Keyword：

Adsorption Barium titanate Density functional theory Electronic structure Free energy Hydrogen Hydrogen bonds Oxygen Specific heat

Community：

[ 1 ] [Wang, Jiao]School of Materials Science and Engineering, Xi'an University of Technology, Xi'an, China
[ 2 ] [Wang, Jiao]National Key Laboratory for Remanufacturing, Academy of Army Armored Forces, Beijing, China
[ 3 ] [Xing, Zhiguo]National Key Laboratory for Remanufacturing, Academy of Army Armored Forces, Beijing, China
[ 4 ] [Lu, Zhenlin]School of Materials Science and Engineering, Xi'an University of Technology, Xi'an, China
[ 5 ] [Ding, Kaining]Department of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, China
[ 6 ] [Wang, Haidou]National Key Laboratory for Remanufacturing, Academy of Army Armored Forces, Beijing, China

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Source ：

International Journal of Quantum Chemistry

ISSN： 0020-7608

Year： 2021

Issue： 8

Volume： 121

2 . 4 3 7

JCR@2021

2 . 3 0 0

JCR@2023

ESI HC Threshold：117

JCR Journal Grade：2

CAS Journal Grade：3

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 3

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