Consistent scheme for computing standard hydrogen electrode and redox potentials
書誌事項
- 公開日
- 2012-08-24
- 資源種別
- journal article
- 権利情報
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- http://onlinelibrary.wiley.com/termsAndConditions#vor
- DOI
-
- 10.1002/jcc.23100
- 公開者
- Wiley
この論文をさがす
説明
<jats:title>Abstract</jats:title><jats:p>The standard hydrogen electrode (SHE) potential in aqueous solution was evaluated with new computational procedure that provides the Gibbs energy of a proton in aqueous solution from the experimental p<jats:italic>K</jats:italic><jats:sub>a</jats:sub> value and the Gibbs energy change by deprotonation reactions of several neutral alcohol molecules. With our computational scheme, the CCSD(T)/aug‐cc‐pVDZ method provides the SHE potential of 4.52 V, which is almost the same as the experimental SHE potential. This scheme also reproduces well the redox potentials of several typical reactions within almost 0.1 V. B3LYP also gives excellent redox potentials of the same reactions with almost the same accuracy with our new computational scheme. © 2012 Wiley Periodicals, Inc.</jats:p>
収録刊行物
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- Journal of Computational Chemistry
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Journal of Computational Chemistry 34 (1), 21-26, 2012-08-24
Wiley
