Stable Surface Terminations of a Perovskite Oxyhydride from First-Principles

Kristen Wang; Victor Fung; Zili Wu; De En Jiang

doi:10.1021/acs.jpcc.0c03956

Stable Surface Terminations of a Perovskite Oxyhydride from First-Principles

Kristen Wang
, Victor Fung
, Zili Wu
, De En Jiang

Surface Chemistry & Catalysis Group

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

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, BaTiO2.5H0.5, 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 ≤ PO2 ≤ 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.

Original language	English
Pages (from-to)	18557-18563
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	124
Issue number	34
DOIs	https://doi.org/10.1021/acs.jpcc.0c03956
State	Published - Aug 27 2020

Funding

This work was sponsored by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Catalysis Science Program. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

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10.1021/acs.jpcc.0c03956

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title = "Stable Surface Terminations of a Perovskite Oxyhydride from First-Principles",

abstract = "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, BaTiO2.5H0.5, 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 ≤ PO2 ≤ 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.",

author = "Kristen Wang and Victor Fung and Zili Wu and Jiang, \{De En\}",

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AU - Wang, Kristen

AU - Fung, Victor

AU - Wu, Zili

AU - Jiang, De En

PY - 2020/8/27

Y1 - 2020/8/27

N2 - 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, BaTiO2.5H0.5, 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 ≤ PO2 ≤ 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.

AB - 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, BaTiO2.5H0.5, 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 ≤ PO2 ≤ 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.

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EP - 18563

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 34

ER -

Stable Surface Terminations of a Perovskite Oxyhydride from First-Principles

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