Stable Surface Terminations of a Perovskite Oxyhydride from First-Principles

Wang, Kristen; Fung, Victor; Wu, Zili; Jiang, De-en

doi:10.1021/acs.jpcc.0c03956

Stable Surface Terminations of a Perovskite Oxyhydride from First-Principles

Journal Article · Mon Jul 27 00:00:00 EDT 2020 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.0c03956· OSTI ID:1694362

Wang, Kristen ^[1]; ^[2]; ^[2]; ^[1]

Univ. of California, Riverside, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Successful synthesis of some perovskite oxyhydrides and their unique catalytic properties have recently attracted researchers’ attention. However, their surface structure remains unclear. Here we identify stable surface terminations of a prototypical perovskite oxyhydride, BaTiO_2.5H_0.5, under catalytically relevant temperatures and pressures by using first-principles thermodynamics based on density functional theory. Five low-index facets, including (100), (010), (210), (011), and (211), and their various terminations for a total of 47 different surfaces have been examined for relative stability at different temperatures (700, 500, 300 K) and gas environments (10^–15 ≤ P_O2 ≤ 1 atm, 10–15 ≤ PH2 ≤ 100 atm). The most stable ones are found to be (010)-Ba₂O₂, (210)-Ti₂O₂, and (211)-Ba₂O₄H surface terminations. These polar surfaces are stabilized by charge compensation. This work provides important insights into the stable surfaces of perovskite oxyhydrides for future studies of their catalytic properties.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1694362

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 34 Vol. 124; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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