Реферат: The use of N-doped instead of N-free carbon support for deposition of noble metal atoms, such as Pt, Pd, and Ru, results in an enhancement of catalytic activity of metal in the process of hydrogen production from formic acid. We consider a set of Ndoped graphene models with single or two N atoms substituted from carbon atoms at zigzag or armchair graphene edge, vacancy boundary, and in the center. The interaction energies of noble metals with N-sites in graphene network were calculated within density functional theory (DFT) at the pbe/LACVP level. Independently on the type of the N-site the following trend of metal atoms Ru>Pt>Pd occurred according to the strength of the interaction. By comparing this dependence with the catalytic activity of corresponding metals, we conclude that the interaction of metal with the support should be not too strong as for Ru and not too weak as for Pd. The most active site of Pt and Pd for the formic acid decomposition is a single atom attached to a couple of pyridininc N at the graphene edge. Atomic distribution of metals over N-doped carbon support was confirmed by an aberration-corrected HAADF/STEM study.

Библиографическая ссылка: Bulusheva L.G. , Bulushev D.A. , Chuvilin A.L. , Okotrub A.V.
N-Sites for Anchoring of Noble Metal Atoms Active in Formic Acid Decomposition
В сборнике XXXth International Winterschool on Electronic Properties of Novel Materials. Molecular Nanostructures. IWEPNM 2016. Program and Abstracts. 2016. – C.46.

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