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charge of pt

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  • What happens when a PT atom is charged?

  • When the Pt atom is charged, it transfers one or more electrons to the surface, which can localize on any cerium atom. All possible electronic and coordination configurations were sampled via geometry relaxation and we retained only the stable local minima. Their adsorption energies are shown in Fig.

  • Does charge transfer occur at the interface of PT single atoms?

  • Yet, the determination of the degree of charge transfer at the interface remains elusive. Here, by combining density functional theory and first-principles molecular dynamics on Pt single atoms deposited on the CeO 2 (100) surface, we show that the common representation of a static metal charge is oversimplified.

  • How do you calculate Coulomb interaction between PT and CE?

  • The Coulomb interaction 41 between the Pt鈥揙 and Ce鈥揙 pairs stands out with a value of 9.73鈥塭V. This term is calculated from the charges and the first neighbour distances of the Pt 0 鈥?O and Pt + 鈥?O (Supplementary Table 6 ).

  • How does charge transfer affect the reactivity of Pt nanoparticles?

  • The importance of charge transfer and electronic perturbations on reactivity was manifested recently by Rodriguez and coworkers, in which Pt nanoparticles contacting with ceria support showed enhanced ability to dissociate O鈥揌 bonds in water and finally achieved the best catalytic activity at the greatest electronic perturbation 4.

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