Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory
Licentiatavhandling, 2017
Density Functional Theory
Methane oxidation
Mean-field approximation
Microkinetic modeling
Kinetic Monte Carlo
Nanoparticles
Entropy
CO oxidation
Catalysis
Författare
Mikkel Jørgensen
Chalmers, Fysik, Kemisk fysik
First-Principles Microkinetic Modeling of Methane Oxidation over Pd(100) and Pd(111)
ACS Catalysis,;Vol. 6(2016)p. 6730-6738
Artikel i vetenskaplig tidskrift
Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling
Journal of Physical Chemistry C,;Vol. 121(2017)p. 7199-7207
Artikel i vetenskaplig tidskrift
Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis
ACS Catalysis,;Vol. 7(2017)p. 5054-5061
Artikel i vetenskaplig tidskrift
Jørgensen, M., Grönbeck, H. Connection between Macroscopic Kinetic Measurables and the Degree of Rate Control
Styrkeområden
Nanovetenskap och nanoteknik (SO 2010-2017, EI 2018-)
Ämneskategorier
Fysikalisk kemi
Fysik
Kemiska processer
Teoretisk kemi
Kemi
Den kondenserade materiens fysik
Utgivare
Chalmers
KB Lecture Hall, Kemigården 4, Chalmers University of Technology, 412 96, Göteborg Sweden
Opponent: Dr. Hanne Falsig, Haldor Topsøe A/S, Denmark