Oxidation at the Subnanometer Scale
Artikel i vetenskaplig tidskrift, 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.

Författare

Adriana Trinchero

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Simon Klacar

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Lauro Oliver Paz-Borbon

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Anders Hellman

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Journal of Physical Chemistry C

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

Vol. 119 20 10797-10803

Styrkeområden

Nanovetenskap och nanoteknik

Transport

Energi

Materialvetenskap

Ämneskategorier

Fysikalisk kemi

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1021/jp508302b

Mer information

Skapat

2017-10-08