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

Marvin, Jessica; Nicholson, James; Turek, Cedar; Iwasa, Erina; Pangrekar, Nilay; Fowler, Whitney C.; Van Ginhoven, Renee; Monson, Todd C.

doi:10.1557/s43579-023-00425-3

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

Journal Article · Wed Aug 16 00:00:00 EDT 2023 · MRS communications

DOI:https://doi.org/10.1557/s43579-023-00425-3· OSTI ID:2205693

Marvin, Jessica; Nicholson, James; Turek, Cedar; Iwasa, Erina; Pangrekar, Nilay; ; Van Ginhoven, Renee; Monson, Todd C.

Abstract

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 TiO ₂ surface. Of these ligands, tBuPA dominates surface binding with binding energies as low as − 2.61 eV for its nine configurations.

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Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

OSTI ID:: 2205693

Alternate ID(s):: OSTI ID: 2311343

Journal Information:: MRS communications, Journal Name: MRS communications Journal Issue: 6 Vol. 13; ISSN 2159-6867

Publisher:: Cambridge University Press (CUP)Copyright Statement

Country of Publication:: United States

Language:: English

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