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

Author:

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

Abstract

AbstractBarium 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. Graphical abstract

Funder

National Nuclear Security Administration

Harvey Mudd College

Publisher

Springer Science and Business Media LLC

Subject

General Materials Science

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