O2 activation by core-shell Ru13@Pt42 particles in comparison with Pt55 particles: a DFT study.
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ABSTRACT: The reaction of O2 with a Ru13@Pt42 core-shell particle consisting of a Ru13 core and a Pt42 shell was theoretically investigated in comparison with Pt55. The O2 binding energy with Pt55 is larger than that with Ru13@Pt42, and O-O bond cleavage occurs more easily with a smaller activation barrier (E a) on Pt55 than on Ru13@Pt42. Protonation to the Pt42 surface followed by one-electron reduction leads to the formation of an H atom on the surface with considerable exothermicity. The H atom reacts with the adsorbed O2 molecule to afford an OOH species with a larger E a value on Pt55 t
SUBMITTER: Lu J
PROVIDER: S-EPMC9057003 | biostudies-literature | 2020 Sep
REPOSITORIES: biostudies-literature
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