229 research outputs found
From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides
Adsorption and catalytic properties of the polar (111) surface of
transition-metal carbides (TMC's) are investigated by density-functional
theory. Atomic and molecular adsorption are rationalized with the
concerted-coupling model, in which two types of TMC surface resonances (SR's)
play key roles. The transition-metal derived SR is found to be a single
measurable descriptor for the adsorption processes, implying that the
Br{\o}nsted-Evans-Polanyi relation and scaling relations apply. This gives a
picture with implications for ligand and vacancy effects and which has a
potential for a broad screening procedure for heterogeneous catalysts.Comment: 5 pages, 3 figure
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Understanding adhesion at as-deposited interfaces from ab initio thermodynamics of deposition growth: thin-film alumina on titanium carbide
We investigate the chemical composition and adhesion of chemical vapour
deposited thin-film alumina on TiC using and extending a recently proposed
nonequilibrium method of ab initio thermodynamics of deposition growth (AIT-DG)
[Rohrer J and Hyldgaard P 2010 Phys. Rev. B 82 045415]. A previous study of
this system [Rohrer J, Ruberto C and Hyldgaard P 2010 J. Phys.: Condens. Matter
22 015004] found that use of equilibrium thermodynamics leads to predictions of
a non-binding TiC/alumina interface, despite the industrial use as a
wear-resistant coating. This discrepancy between equilibrium theory and
experiment is resolved by the AIT-DG method which predicts interfaces with
strong adhesion. The AIT-DG method combines density functional theory
calculations, rate-equation modelling of the pressure evolution of the
deposition environment and thermochemical data. The AIT-DG method was
previously used to predict prevalent terminations of growing or as-deposited
surfaces of binary materials. Here we extent the method to predict surface and
interface compositions of growing or as-deposited thin films on a substrate and
find that inclusion of the nonequilibrium deposition environment has important
implications for the nature of buried interfaces.Comment: 8 pages, 6 figures, submitted to J. Phys.: Condens. Matte
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