Oxidation at the Subnanometer Scale
Journal article, 2015

Metals are commonly oxidized under ambient conditions. Although bulk oxidation has received considerable attention, far less is known about oxidation at the subnanometer scale. This is unfortunate, as metal particles used in heterogeneous catalysis typically range from subnanometer to some nanometers. Here, density functional theory calculations are used to explore oxidation of gas-phase transition metal clusters in the range from the dimer to the dodecamer. Comparisons with the corresponding bulk systems uncover that the decomposition temperature of stoichiometrically oxidized clusters may be lower than for the bulk. Despite pronounced variations in ground state geometries, oxidized clusters closely mimic energetic trends across the periodic table valid for bulk systems.

Author

Adriana Trinchero

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Simon Klacar

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Lauro Oliver Paz-Borbon

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Anders Hellman

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Henrik Grönbeck

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 119 20 10797-10803

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Transport

Energy

Materials Science

Subject Categories

Physical Chemistry

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1021/jp508302b

More information

Created

10/8/2017