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Title: High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications

Abstract

The use of hydrogen as fuel is a promising avenue to aid in the reduction of greenhouse effect gases released in the atmosphere. In this work, we present a high-throughput density functional theory (HT-DFT) study of 5,329 cubic and distorted perovskite ABO3 compounds to screen for thermodynamically favorable two-step thermochemical water splitting (TWS) materials. From a data set of more than 11,000 calculations, we screened materials based on the following: (a) thermodynamic stability and (b) oxygen vacancy formation energy that allow favorable TWS. From our screening strategy, we identify 139 materials as potential new candidates for TWS application. Several of these compounds, such as CeCoO3 and BiVO3, have not been experimentally explored yet for TWS and present promising avenues for further research. We show that taking into consideration all phases present in the A–B–O ternary phase, as opposed to only calculating the formation energy of a compound, is crucial to assess correctly the stability of a compound as it reduces the number of potential candidates from 5,329 to 383. Finally, our large data set of compounds containing stabilites, oxidation states, and ionic sizes allowed us to revisit the structural maps for perovskites by showing stable and unstable compounds simultaneously.

Authors:
 [1];  [1];  [1];  [1];  [1]
  1. Northwestern Univ., Evanston, IL (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Electrical Energy Storage (CEES)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1388303
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 28; Journal Issue: 16; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 08 HYDROGEN; energy storage (including batteries and capacitors); charge transport; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Emery, Antoine A., Saal, James E., Kirklin, Scott, Hegde, Vinay I., and Wolverton, Chris. High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications. United States: N. p., 2016. Web. https://doi.org/10.1021/acs.chemmater.6b01182.
Emery, Antoine A., Saal, James E., Kirklin, Scott, Hegde, Vinay I., & Wolverton, Chris. High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications. United States. https://doi.org/10.1021/acs.chemmater.6b01182
Emery, Antoine A., Saal, James E., Kirklin, Scott, Hegde, Vinay I., and Wolverton, Chris. Thu . "High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications". United States. https://doi.org/10.1021/acs.chemmater.6b01182. https://www.osti.gov/servlets/purl/1388303.
@article{osti_1388303,
title = {High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications},
author = {Emery, Antoine A. and Saal, James E. and Kirklin, Scott and Hegde, Vinay I. and Wolverton, Chris},
abstractNote = {The use of hydrogen as fuel is a promising avenue to aid in the reduction of greenhouse effect gases released in the atmosphere. In this work, we present a high-throughput density functional theory (HT-DFT) study of 5,329 cubic and distorted perovskite ABO3 compounds to screen for thermodynamically favorable two-step thermochemical water splitting (TWS) materials. From a data set of more than 11,000 calculations, we screened materials based on the following: (a) thermodynamic stability and (b) oxygen vacancy formation energy that allow favorable TWS. From our screening strategy, we identify 139 materials as potential new candidates for TWS application. Several of these compounds, such as CeCoO3 and BiVO3, have not been experimentally explored yet for TWS and present promising avenues for further research. We show that taking into consideration all phases present in the A–B–O ternary phase, as opposed to only calculating the formation energy of a compound, is crucial to assess correctly the stability of a compound as it reduces the number of potential candidates from 5,329 to 383. Finally, our large data set of compounds containing stabilites, oxidation states, and ionic sizes allowed us to revisit the structural maps for perovskites by showing stable and unstable compounds simultaneously.},
doi = {10.1021/acs.chemmater.6b01182},
journal = {Chemistry of Materials},
number = 16,
volume = 28,
place = {United States},
year = {2016},
month = {7}
}

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Cited by: 76 works
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