A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage

Abstract Alloxazines are a promising class of organic electroactive compounds for application in aqueous redox flow batteries (ARFBs), whose redox properties need to be tuned further for higher performance. High-throughput computational screening (HTCS) enables rational and time-efficient study of e...

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Autores principales:	Qi Zhang, Abhishek Khetan, Süleyman Er
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/511bc1d3d4294d7fb302da5b5350bb5b
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spelling	oai:doaj.org-article:511bc1d3d4294d7fb302da5b5350bb5b2021-12-02T14:03:45ZA quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage10.1038/s41598-021-83605-22045-2322https://doaj.org/article/511bc1d3d4294d7fb302da5b5350bb5b2021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-83605-2https://doaj.org/toc/2045-2322Abstract Alloxazines are a promising class of organic electroactive compounds for application in aqueous redox flow batteries (ARFBs), whose redox properties need to be tuned further for higher performance. High-throughput computational screening (HTCS) enables rational and time-efficient study of energy storage compounds. We compared the performance of computational chemistry methods, including the force field based molecular mechanics, semi-empirical quantum mechanics, density functional tight binding, and density functional theory, on the basis of their accuracy and computational cost in predicting the redox potentials of alloxazines. Various energy-based descriptors, including the redox reaction energies and the frontier orbital energies of the reactant and product molecules, were considered. We found that the lowest unoccupied molecular orbital (LUMO) energy of the reactant molecules is the best performing chemical descriptor for alloxazines, which is in contrast to other classes of energy storage compounds, such as quinones that we reported earlier. Notably, we present a flexible in silico approach to accelerate both the singly and the HTCS studies, therewithal considering the level of accuracy versus measured electrochemical data, which is readily applicable for the discovery of alloxazine-derived organic compounds for energy storage in ARFBs.Qi ZhangAbhishek KhetanSüleyman ErNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Qi Zhang Abhishek Khetan Süleyman Er A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
description	Abstract Alloxazines are a promising class of organic electroactive compounds for application in aqueous redox flow batteries (ARFBs), whose redox properties need to be tuned further for higher performance. High-throughput computational screening (HTCS) enables rational and time-efficient study of energy storage compounds. We compared the performance of computational chemistry methods, including the force field based molecular mechanics, semi-empirical quantum mechanics, density functional tight binding, and density functional theory, on the basis of their accuracy and computational cost in predicting the redox potentials of alloxazines. Various energy-based descriptors, including the redox reaction energies and the frontier orbital energies of the reactant and product molecules, were considered. We found that the lowest unoccupied molecular orbital (LUMO) energy of the reactant molecules is the best performing chemical descriptor for alloxazines, which is in contrast to other classes of energy storage compounds, such as quinones that we reported earlier. Notably, we present a flexible in silico approach to accelerate both the singly and the HTCS studies, therewithal considering the level of accuracy versus measured electrochemical data, which is readily applicable for the discovery of alloxazine-derived organic compounds for energy storage in ARFBs.
format	article
author	Qi Zhang Abhishek Khetan Süleyman Er
author_facet	Qi Zhang Abhishek Khetan Süleyman Er
author_sort	Qi Zhang
title	A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
title_short	A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
title_full	A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
title_fullStr	A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
title_full_unstemmed	A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
title_sort	quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/511bc1d3d4294d7fb302da5b5350bb5b
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A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage

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