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Theoretical studies of fuel cell rea...

Case Western Reserve University.

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Theoretical studies of fuel cell reaction mechanisms: hydrogen and oxygen on platinum electrodes.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Theoretical studies of fuel cell reaction mechanisms: hydrogen and oxygen on platinum electrodes./
Author:	Zhang, Tianhou.
Description:	157 p.
Notes:	Adviser: Alfred B. Anderson.
Contained By:	Dissertation Abstracts International69-06B.
Subject:	Chemistry, Inorganic. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3316837
ISBN:	9780549667858

Theoretical studies of fuel cell reaction mechanisms: hydrogen and oxygen on platinum electrodes.
Zhang, Tianhou.

Theoretical studies of fuel cell reaction mechanisms: hydrogen and oxygen on platinum electrodes. - 157 p.

Adviser: Alfred B. Anderson.

Thesis (Ph.D.)--Case Western Reserve University, 2008.

Two- and four-electron O2 reduction mechanisms in acid were explored using 1-fold and 2-fold Pt adsorption site models. Potentials, for O(ads) and OH(ads) reduction steps were related for acid and base by the Nernst equation plus a constant.

ISBN: 9780549667858Subjects--Topical Terms:

517253
Chemistry, Inorganic.

Theoretical studies of fuel cell reaction mechanisms: hydrogen and oxygen on platinum electrodes.
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005 20100823
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020 $a 9780549667858
035 $a (UMI)AAI3316837
035 $a AAI3316837
040 $a UMI $c UMI
100 1 $a Zhang, Tianhou. $3 1043140
245 1 0 $a Theoretical studies of fuel cell reaction mechanisms: hydrogen and oxygen on platinum electrodes.
300 $a 157 p.
500 $a Adviser: Alfred B. Anderson.
500 $a Source: Dissertation Abstracts International, Volume: 69-06, Section: B, page: 3604.
502 $a Thesis (Ph.D.)--Case Western Reserve University, 2008.
520 $a Two- and four-electron O2 reduction mechanisms in acid were explored using 1-fold and 2-fold Pt adsorption site models. Potentials, for O(ads) and OH(ads) reduction steps were related for acid and base by the Nernst equation plus a constant.
520 $a A quantum-chemistry based constrained variation theory and a local reaction center model were applied to analyze the mechanisms for electron transfer reactions on platinum electrode surfaces in fuel cells. Electrode potential-dependent electron transfer activation energies and transition state structures were calculated, as well reversible potentials for reactions of reaction intermediates.
520 $a In the mechanistic study of hydrogen oxidation and evolution on platinum electrodes in basic electrolyte, the Tafel step, Volmer step and Heyrovsky step were studied. Tafel step: 2H(ads) &rlhar2; H2(g); Volmer step: H+(aq) + e- &rlhar2; H(ads); Heyrovsky step: H(ads) + H+(aq) + e - &rlhar2; H2(ads). The results are consistent with the Tafel-Volmer mechanism for H2 oxidation and a mixture of Tafel-Volmer and Heyrovsky-Volmer mechanism for H2 evolution on platinum surfaces in basic electrolyte.
520 $a The four one-electron transfer steps were studied for oxygen reduction on platinum in basic electrolyte. The interesting result is that superoxide, O2-(ads), forms as the first reduction intermediate in base rather than peroxyl, OOH(ads), which forms in acid electrolyte.
520 $a A systematic study of OH(ads) reduction to H2O in acid electrolyte on platinum and the reverse reaction was carried out in the local reaction center model approach using B3LYP and MP2 calculations employing basis sets with and without diffuse functions. It was found that electrode potential-dependent electron transfer activation energy curves predicted by this method are robust toward shifts caused by changing the external potential.
520 $a The potential-dependent conversion of OH(ads)···H +(aq) + e- &rlhar2; OH2(ads) on a Pt surface was calculated using a new method combining density functional theory and modified Poisson-Boltzmann theory with a 2-D periodic slab model. The calculated potential corresponding to the structure changing from OH(ads) to H2O(ads) was close to the experimental reduction potential.
590 $a School code: 0042.
650 4 $a Chemistry, Inorganic. $3 517253
650 4 $a Chemistry, Physical. $3 560527
690 $a 0488
690 $a 0494
710 2 0 $a Case Western Reserve University. $3 1017714
773 0 $t Dissertation Abstracts International $g 69-06B.
790 $a 0042
790 1 0 $a Anderson, Alfred B., $e advisor
791 $a Ph.D.
792 $a 2008
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3316837