A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt_13-nNi_n (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction.

ABSTRACT: In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic Pt_13-nNi_n (n = 0, 3, 6, 9, 13) nanoclusters by using corrected Hammer and Nørskov model. In addition, by employing the reaction path and the energetic span models, the energy profile and the turnover frequency are calculated to disclose the corresponding reaction mechanism of the water-gas shift reaction catalyzed by these nanoclusters. Our findings render that Ni causes an overall shrinking of the nanocluster's size and misalignment of the spin channels, increasing the magnetic nature of the nanoclusters. Pt₇Ni₆ nanocluster is the

SUBMITTER: Barrionuevo MVF 

PROVIDER: S-EPMC9063635 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature