Orientation dependence of O2 dissociation from heme-O2 adduct

We report that by controlling the orientation of the impinging O2 before it binds to heme, we can lower the activation barrier of O2 dissociation from the heme–O2 adduct to a value comparable to the activation barrier of the well-known platinum catalyst, using ab initio calculations based on density...

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Main Authors:	Tsuda, Muneyuki, Diño, Wilson Agerico, Nakanishi, Hiroshi, Kasai, Hideaki
Format:	text
Published:	Animo Repository 2005
Subjects:	Dioxygen activation Heme Catalysts Proton exchange membrane fuel cells Physics
Online Access:	https://animorepository.dlsu.edu.ph/faculty_research/6626
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Institution:	De La Salle University

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spelling	oai:animorepository.dlsu.edu.ph:faculty_research-74802022-09-01T05:33:55Z Orientation dependence of O2 dissociation from heme-O2 adduct Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki We report that by controlling the orientation of the impinging O2 before it binds to heme, we can lower the activation barrier of O2 dissociation from the heme–O2 adduct to a value comparable to the activation barrier of the well-known platinum catalyst, using ab initio calculations based on density functional theory (DFT). The activation barrier for the O–O bond cleavage for the side-on heme–O2 configuration is lower than that for the end-on heme–O2 configuration. Our results suggest that heme may be utilized as a cathode electrode catalyst in polymer electrolyte fuel cells (PEFCs). 2005-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/6626 Faculty Research Work Animo Repository Dioxygen activation Heme Catalysts Proton exchange membrane fuel cells Physics
institution	De La Salle University
building	De La Salle University Library
continent	Asia
country	Philippines Philippines
content_provider	De La Salle University Library
collection	DLSU Institutional Repository
topic	Dioxygen activation Heme Catalysts Proton exchange membrane fuel cells Physics
spellingShingle	Dioxygen activation Heme Catalysts Proton exchange membrane fuel cells Physics Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki Orientation dependence of O2 dissociation from heme-O2 adduct
description	We report that by controlling the orientation of the impinging O2 before it binds to heme, we can lower the activation barrier of O2 dissociation from the heme–O2 adduct to a value comparable to the activation barrier of the well-known platinum catalyst, using ab initio calculations based on density functional theory (DFT). The activation barrier for the O–O bond cleavage for the side-on heme–O2 configuration is lower than that for the end-on heme–O2 configuration. Our results suggest that heme may be utilized as a cathode electrode catalyst in polymer electrolyte fuel cells (PEFCs).
format	text
author	Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki
author_facet	Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki
author_sort	Tsuda, Muneyuki
title	Orientation dependence of O2 dissociation from heme-O2 adduct
title_short	Orientation dependence of O2 dissociation from heme-O2 adduct
title_full	Orientation dependence of O2 dissociation from heme-O2 adduct
title_fullStr	Orientation dependence of O2 dissociation from heme-O2 adduct
title_full_unstemmed	Orientation dependence of O2 dissociation from heme-O2 adduct
title_sort	orientation dependence of o2 dissociation from heme-o2 adduct
publisher	Animo Repository
publishDate	2005
url	https://animorepository.dlsu.edu.ph/faculty_research/6626
_version_	1767196592218046464

Orientation dependence of O2 dissociation from heme-O2 adduct

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