A THEORETICAL-MODEL INVESTIGATION OF THE OXYGEN-ELECTRODE PROCESSES OF AN ACIDIC HYDROGEN OXYGEN FUEL-CELL

被引：0

作者：

TANG, TH ^{[1
]}

CSIZMADIA, IG ^{[1
]}

PATAKI, L ^{[1
]}

VENTER, RD ^{[1
]}

WARD, CA ^{[1
]}

机构：

[1] UNIV TORONTO, DEPT MECH ENGN, TORONTO M5S 1A4, ONTARIO, CANADA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1992年 / 95卷

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio calculations have been carried out within the closed shell restricted Hartree-Fock (RHF) and restricted open shell Hartree-Fock (ROHF) formalism using a 6-31 + + G** basis set to investigate 24 possible initial reaction mechanisms combined with 12 different ending reactions. This has led to the formulation of 54 distinctly different reaction mechanisms, associated with the cathodic process O2 + 4e- + 4H+ --> 2H2O of the H2-O2 acidic fuel cell. Such hypothetic gaseous phase reactions might be used as a preliminary model for understanding the realistic electrochemical process.

引用

页码：97 / 115

页数：19

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