Electronic structure and oxygen reduction on tunable [Ti(IV)Pc]²⁺ and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction

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• 作者：Jeffrey Roshan De Lile^a ; ^b ; ^{Jeffrey_delile@yahoo.com} ; Thomas Heine^b ; ^{thomas.heine@uni-leipzig.de} ; Su Zhou^a ; ^{suzhou@tongji.edu.cn}
• 关键词：Metallophthalocyanine ; Spontaneous reduction ; Noble metal free catalysts ; DFT ; PEMFC
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：129
• 期：Complete
• 页码：24-36
• 全文大小：2518 K
• 卷排序：129

文摘

The electronic structures of aqueous [Ti(IV)Pc]2+ and Ti(II)Pc are proposed. Triplet Ti(II)Pc spontaneously reduced hydrogen peroxide. Peripheral fluorine and chlorine substitution reduced the activation energy of peroxide reduction on the [Ti(IV)Pc]2+. Peroxide adsorption energy is proposed as the measurement of catalytic performance of [Ti(IV)Pc]2+ and Ti(II)Pc complexes.