O2 binding to cytochrome c oxidase-inspired nanomaterials
College
College of Science
Department/Unit
Physics
Document Type
Article
Source Title
Surface Science
Volume
600
First Page
3992
Last Page
3994
Publication Date
2006
Abstract
We investigate O2 binding to cytochrome c oxidase (CcO)-inspired nanomaterials using ab initio density functional calculations. We consider iron-porphyrin (FeP) and copper-(imidazole)3 [Cu(Im)3] as a representative of the active binuclear center, and explore the effect of the Cu(Im)3 on the FeP–O2 adduct in relation to the geometric, vibrational, electronic and energetic properties. We find that the Cu(Im)3 induces the weak O–O and Fe–O bonds mainly because of the electron transfer to the O2 and the spin polarization of the Fe and O2 by bridging the O2 between the Fe and Cu, possibly resulting in the facile O2 dissociation.
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Recommended Citation
Tsuda, M., David, M. Y., & Kasai, H. (2006). O2 binding to cytochrome c oxidase-inspired nanomaterials. Surface Science, 600, 3992-3994. Retrieved from https://animorepository.dlsu.edu.ph/faculty_research/6771
Disciplines
Physics
Keywords
Cytochrome oxidase; Heme; Iron; Porphyrins; Copper; Oxygen; Density functionals
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