Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111)

Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO

(2015) Max J. Hoffmann et al.   ACS Catalysis

kmos: A lattice kinetic Monte Carlo framework

(2014) Max J. Hoffmann et al.   COMPUTER PHYSICS COMMUNICATIONS

Exploring Pretreatment-Morphology Relationships: Ab Initio Wulff Construction for RuO2Nanoparticles under Oxidising Conditions

(2013) Tongyu Wang et al.   ChemCatChem

CO Oxidation on Pd(100) Versus PdO(101)- $$(\sqrt{5}\times \sqrt{5})R27^{\circ}$$ ( 5 × 5 ) R 27 ∘ : First-Principles Kinetic Phase Diagrams and Bistability Conditions

(2013) Max J. Hoffmann et al.   TOPICS IN CATALYSIS

Surface Chemistry of Ruthenium Dioxide in Heterogeneous Catalysis and Electrocatalysis: From Fundamental to Applied Research

(2012) Herbert Over   CHEMICAL REVIEWS

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

(2012) Maarten K. Sabbe et al.   Catalysis Science & Technology

Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo

(2011) Sebastian Matera et al.   JOURNAL OF CHEMICAL PHYSICS

CO oxidation on PdO surfaces

(2010) Janne T. Hirvi et al.   JOURNAL OF CHEMICAL PHYSICS

Size Effect of Ruthenium Nanoparticles in Catalytic Carbon Monoxide Oxidation

(2010) Sang Hoon Joo et al.   NANO LETTERS

Oscillatory Behavior in the CO-oxidation over Bulk Ruthenium Dioxide — the Effect of the CO/O2Ratio

(2010) Dirk Rosenthal et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Complementary Structure Sensitive and Insensitive Catalytic Relationships

(2008) Rutger A. Van Santen   ACCOUNTS OF CHEMICAL RESEARCH

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS

CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study

(2008) Jutta Rogal et al.   PHYSICAL REVIEW B