Electronic structure and oxygen reduction on tunable [Ti(IV)Pc]2+ and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction
De Lile JR, Heine T, Zhou S (2017)
Publication Type: Journal article
Publication year: 2017
Journal
Book Volume: 129
Pages Range: 24-36
DOI: 10.1016/j.commatsci.2016.12.012
Abstract
The high cost of platinum-based catalysts has hampered the commercialization of polymer electrolyte membrane fuel cells (PEMFCs). Hence, the electronic structure and oxygen reduction ability of [Ti(IV)Pc]2+, Ti(II)Pc titanyl-phthalocyanines, and their tailored peripheral and axial ligand complexes were theoretically investigated to determine non-precious cathode catalysts. Our results revealed that the peripherally substituted and unsubstituted Ti(II)Pc triplet complexes can spontaneously reduce peroxide. The singlet [Ti(IV)Pc]2+ parent complex has a 6.45 eV barrier. However, fluorine substitution at peripheral positions reduced the energy barrier up to 0.45 eV. In addition, chlorine substitution has shown spontaneous peroxide reduction as in the case of triplets. The high catalytic activity of Ti(II)Pc complexes and singlet chlorine substituted complex is attributed to the optimal charge transfer between dioxygen molecule and the novel catalyst complexes. As a result, Ti(II)Pcs and chlorine substituted singlet complexes are considered as potential substitutions for the noble Pt-based catalyst for the PEMFCs.
Involved external institutions
Germany (DE)
China (CN)How to cite
APA:
De Lile, J.R., Heine, T., & Zhou, S. (2017). Electronic structure and oxygen reduction on tunable [Ti(IV)Pc]2+ and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction. Computational Materials Science, 129, 24-36. https://doi.org/10.1016/j.commatsci.2016.12.012
MLA:
De Lile, Jeffrey Roshan, Thomas Heine, and Su Zhou. "Electronic structure and oxygen reduction on tunable [Ti(IV)Pc]2+ and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction." Computational Materials Science 129 (2017): 24-36.
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