Blar i Institutt for kjemi på tidsskrift "Journal of Physical Chemistry C"
Viser treff 1-5 av 5
-
Chemical Bonding and Electronic Properties of the Co Adatom and Dimer Interacting with Polyaromatic Hydrocarbons
(Journal article, 2015)The density functional calculations presented here elucidate the nature of the interaction between the Co atom and dimer with a polyaromatic hydrocarbon (PAH). The results are analyzed in terms of structural, electronic, ... -
Evolution of Carbon Nanofiber-Supported Pt Nanoparticles of Different Particle Sizes: A Molecular Dynamics Study
(Journal article, 2014)Molecular dynamics simulations employing the ReaxFF reactive force field have been carried out to analyze the structural evolution of fishbone-type carbon nanofiber-supported Pt nanoparticles, with particle size ranging ... -
Influence of Carbon Support on Electronic Structure and Catalytic Activity of Pt Catalysts: Binding to the CO Molecule
(Journal article, 2016)Single-atom catalysts, especially with single Pt atoms, exhibit potentially improved catalytic activity as compared to metal clusters and metal surfaces. Here, the atop and bridged bondings of the CO molecule on the Pt/C ... -
Molecular Dynamics Simulations of Metal / Molten Alkali Carbonate Interfaces
(Journal article, 2017)Neutral and charged interfaces between molten alkali carbonates M2CO3 (M = Li, Na, and K) and planar solid walls have been investigated by molecular dynamics based on a rigid-ions force field. Simulations cover the temperature ... -
Tuning the Electronic Properties of Single-Atom Pt Catalysts by Functionalization of the Carbon Support Material
(Journal article; Peer reviewed, 2017)When using support materials in heterogeneous catalysis, a fundamental understanding of the interactions between the catalyst and the support material is of critical importance. In this work, the stability, electronic ...