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JOURNAL OF PHYSICAL CHEMISTRY A, 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
Journal Article
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 | Palladium | Composition effects | Design optimization | Surface kinetics | Temperature effects | Exhaust gases | Reaction kinetics | Oxidation | Catalysis | Transport
Journal Article
ACS Catalysis, ISSN 2155-5435, 07/2016, Volume 6, Issue 7, pp. 4154 - 4161
Journal Article
ISSN 2044-4753, 1/2018, Volume 8, Issue 2, pp. 58 - 52
A comprehensive model is developed for complete methane oxidation over supported palladium. The model is based on first-principles microkinetics and accounts... 
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
The Journal of Physical Chemistry C, ISSN 1932-7447, 04/2017, Volume 121, Issue 15, pp. 8390 - 8398
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2019, Volume 123, Issue 25, pp. 15875 - 15875
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 02/2019, Volume 123, Issue 7, pp. 4116 - 4124
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2014, Volume 118, Issue 2, pp. 1118 - 1128
Journal Article
ChemPhysChem, ISSN 1439-7641, 2018, Volume 19, p. 169
In this paper we remind the readerofasimple, intuitive pic- ture of chemical shifts in X-ray photoelectron spectroscopy (XPS) as the differenceinchemical... 
Condensed Matter Physics | Atom- och molekylfysik och optik | Theoretical Chemistry | Atom and Molecular Physics and Optics | Den kondenserade materiens fysik | Teoretisk kemi
Journal Article
ACS Catalysis, ISSN 2155-5435, 10/2014, Volume 4, Issue 10, pp. 3330 - 3334
High-pressure X-ray photoelectron spectroscopy, mass spectrometry, and density functional theory calculations have been combined to study methane oxidation... 
palladium | PdO | heterogeneous catalysis | 5 × √5 | methane oxidation | TRANSITION | COMBUSTION | ROOT-5)R27-DEGREES-O SURFACE OXIDE | REACTIVITY | CHEMISTRY, PHYSICAL | COMPLETE OXIDATION | root 5 x root 5 | Fysik | Physical Sciences | Naturvetenskap | Atom- och molekylfysik och optik | Atom and Molecular Physics and Optics | root 5 x | Natural Sciences | root 5
Journal Article
ACS Catalysis, ISSN 2155-5435, 2018, Volume 8, Issue 9, p. 8553
We investigated the intrinsic reactivity of CO on single-layer and multilayer PdO(101) grown on Pd(100) using temperature-programmed reaction spectroscopy... 
Condensed Matter Physics | surface oxide | CO oxidation | DFT | Theoretical Chemistry | Oorganisk kemi | Den kondenserade materiens fysik | RAIRS | palladium | PdO | Inorganic Chemistry | Teoretisk kemi | infrared spectroscopy
Journal Article
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