Microkinetic Modeling of Nanoparticle Catalysis using Density Functional Theory
Licentiatavhandling, 2017

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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

Inkluderade delarbeten

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

Manuskript

Kategorisering

Styrkeområden

Nanovetenskap och nanoteknik (SO 2010-2017, EI 2018-)

Ämneskategorier (SSIF 2011)

Fysikalisk kemi

Fysik

Kemiska processer

Teoretisk kemi

Kemi

Den kondenserade materiens fysik

Övrigt

Utgivare

Chalmers

Examination

2017-09-01 17:15

KB Lecture Hall, Kemigården 4, Chalmers University of Technology, 412 96, Göteborg Sweden

Opponent: Dr. Hanne Falsig, Haldor Topsøe A/S, Denmark

Mer information

Skapat

2017-08-10