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Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory

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Bibliographic Details
Main Authors: Marvin, Jessica, Nicholson, James, Turek, Cedar
Format: Book
Language:English
Published: Springer 2023
Subjects:
BTO
TiO2 surface
Online Access:https://link.springer.com/article/10.1557/s43579-023-00425-3
https://dlib.phenikaa-uni.edu.vn/handle/PNK/8843
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spelling oai:localhost:PNK-88432023-08-18T07:05:29Z Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory Marvin, Jessica Nicholson, James Turek, Cedar BTO TiO2 surface CC-BY Barium titanate (BTO) is a widely researched ferroelectric useful for energy storage. While BTO’s surface chemistry is commonly studied using density functional theory, little has been published on the TiO2 surface. Here, we determined that BTO’s surface response can be decoupled from the ferroelectric response by using a pre-optimized ferroelectric slab and allowing only the top three atomic z-layers to respond to ligand binding. Multiple favorable binding modes were identified for hydrogen, hydroxyl, water, and tert-butyl phosphonic acid on BTO’s TiO2 surface. Of these ligands, tBuPA dominates surface binding with binding energies as low as − 2.61 eV for its nine configurations. 2023-08-18T07:05:29Z 2023-08-18T07:05:29Z 2023 Book https://link.springer.com/article/10.1557/s43579-023-00425-3 https://dlib.phenikaa-uni.edu.vn/handle/PNK/8843 en application/pdf Springer
institution Digital Phenikaa
collection Digital Phenikaa
language English
topic BTO
TiO2 surface
spellingShingle BTO
TiO2 surface
Marvin, Jessica
Nicholson, James
Turek, Cedar
Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory
description CC-BY
format Book
author Marvin, Jessica
Nicholson, James
Turek, Cedar
author_facet Marvin, Jessica
Nicholson, James
Turek, Cedar
author_sort Marvin, Jessica
title Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory
title_short Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory
title_full Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory
title_fullStr Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory
title_full_unstemmed Analyzing barium titanate TiO2 surface interactions with tert-butylphosphonic acid using density functional theory
title_sort analyzing barium titanate tio2 surface interactions with tert-butylphosphonic acid using density functional theory
publisher Springer
publishDate 2023
url https://link.springer.com/article/10.1557/s43579-023-00425-3
https://dlib.phenikaa-uni.edu.vn/handle/PNK/8843
_version_ 1774596090394312704
score 8.881002

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