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Catalysis science & technology, ISSN 2044-4753, 01/2018, Volume 8, Issue 2, pp. 508 - 520
A comprehensive model is developed for complete methane oxidation over supported palladium. The model is based on first-principles microkinetics and accounts... 
Methane | Temperature dependence | First principles | Design parameters | Computer simulation | Catalysts | Carbon dioxide | Mass transport | Palladium | Composition effects | Design optimization | Surface kinetics | Temperature effects | Exhaust gases | Reaction kinetics | Oxidation | Catalysis
Journal Article
ACS Catalysis, ISSN 2155-5435, 07/2016, Volume 6, Issue 7, pp. 4154 - 4161
Journal Article
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 04/2019, Volume 123, Issue 13, pp. 3038 - 3045
Finding globally optimal structures of nanoclusters is critically important to understand their physicochemical properties but remains prohibitively expensive... 
NANOCLUSTERS | NANOPARTICLES | CATALYSIS | ENERGY | GOLD CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGETICS | PLATINUM | CHEMISTRY, PHYSICAL | SIMULATIONS | VIBRATIONAL ANALYSIS | TIGHT-BINDING METHOD | or physical chemistry | Atomic and Molecular Clusters | Chemical Sciences | Physics | Theoretical and
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 09/2015, Volume 137, Issue 37, pp. 12035 - 12044
The catalytic oxidation of methane to carbon dioxide and water over PdO(101) is investigated with first-principles based microkinetic modeling. Extensive... 
TRANSITION | CATALYTIC COMBUSTION | PALLADIUM | FINDING SADDLE-POINTS | ELASTIC BAND METHOD | TURNOVER RATE | ADSORPTION | THIN-FILM | CHEMISTRY, MULTIDISCIPLINARY | DISSOCIATIVE CHEMISORPTION | LATTICE OXYGEN | Oxidation-reduction reaction | Usage | Catalysis | Chemical properties | Carbon dioxide | Chemical Process Engineering | Kemiska processer
Journal Article
ISSN 2044-4753, 1/2018, Volume 8, Issue 2, pp. 58 - 52
..., * a Maxime Van den Bossche, b Derek Creaser, a Henrik Grönbeck, b Per-Anders Carlsson, a Heikki Korpi c and Magnus Skoglundh a A comprehensive model is developed... 
Journal Article
NANOSCALE, ISSN 2040-3364, 03/2020, Volume 12, Issue 10, pp. 6153 - 6163
(Sub)nanometre-thin alumina films are frequently encountered due to the self-limited oxidation of Al and its alloys, and seem to display an even larger... 
OXIDATION | PHYSICS, APPLIED | CRYSTAL-STRUCTURE PREDICTION | MATERIALS SCIENCE, MULTIDISCIPLINARY | BASIC PROPERTIES | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | GAMMA-ALUMINA | CHEMISTRY, MULTIDISCIPLINARY | TRANSITION | PHASE | SURFACE-ENERGY | OXIDE-FILMS | ELECTRONIC-STRUCTURE
Journal Article
Journal of physical chemistry. C, ISSN 1932-7455, 2019, Volume 123, Issue 7, pp. 4116 - 4124
Theoretical estimation of the activation energy of electrochemical reactions is of critical importance but remains challenging. In this work, we address the... 
ACTIVATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CO2 | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | HYDROGEN EVOLUTION | OXYGEN | PSEUDOPOTENTIALS | ELECTROCATALYTIC REACTIONS | REDUCTION | FINDING SADDLE-POINTS | DENSITY-FUNCTIONAL THEORY | WATER
Journal Article
Nanoscale, ISSN 2040-3364, 03/2020, Volume 12, Issue 10, pp. 6153 - 6163
(Sub)nanometre-thin alumina films are frequently encountered due to the self-limited oxidation of Al and its alloys, and seem to display an even larger... 
or physical chemistry | Condensed Matter | Materials Science | Physics | Chemical Sciences | Theoretical and
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 04/2017, Volume 121, Issue 15, pp. 8390 - 8398
Journal Article
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 06/2019, Volume 123, Issue 25, pp. 15875 - 15875
Journal Article
Journal of physical chemistry. C, ISSN 1932-7447, 02/2019, Volume 123, Issue 7, pp. 4116 - 4124
Theoretical estimation of the activation energy of electrochemical reactions is of critical importance but remains challenging. In this work, we address the... 
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2014, Volume 118, Issue 2, pp. 1118 - 1128
Journal Article
Journal of physical chemistry. C, ISSN 1932-7455, 2019, Volume 123, Issue 25, pp. 15875 - 15875
Journal Article
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