On factors controlling activity of submonolayer bimetallic catalysts: Nitrogen desorption

Effect of local metal microstructure on adsorption on bimetallic surfaces: Atomic nitrogen on Ni/Pt(111)

(2013) Wei Guo et al.   JOURNAL OF CHEMICAL PHYSICS

Design Principles of Heteroepitaxial Bimetallic Catalysts

(2013) Wei Guo et al.   ACS Catalysis

Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations

(2012) Georgios Kyriakou et al.   SCIENCE

Correlating Ethylene Glycol Reforming Activity with In Situ EXAFS Detection of Ni Segregation in Supported NiPt Bimetallic Catalysts

(2012) Sarah A. Tupy et al.   ACS Catalysis

Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)

(2011) C. Wu et al.   JOURNAL OF CATALYSIS

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

(2011) Michail Stamatakis et al.   JOURNAL OF CHEMICAL PHYSICS

Experimental and theoretical studies of ammonia decomposition activity on Fe-Pt, Co-Pt, and Cu-Pt bimetallic surfaces

(2011) Danielle A. Hansgen et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111)

(2011) David J. Schmidt et al.   Journal of Chemical Theory and Computation

First-Principles-Based Kinetic Monte Carlo Simulation of the Structure Sensitivity of the Water–Gas Shift Reaction on Platinum Surfaces

(2011) Michail Stamatakis et al.   Journal of Physical Chemistry C

Ammonia decomposition activity on monolayer Ni supported on Ru, Pt and WC substrates

(2011) Danielle A. Hansgen et al.   SURFACE SCIENCE

Kinetic Modeling of Pt Catalyzed and Computation-Driven Catalyst Discovery for Ethylene Glycol Decomposition

(2011) M. Salciccioli et al.   ACS Catalysis

Understanding mixing of Ni and Pt in the Ni/Pt(111) bimetallic catalyst via molecular simulation and experiments

(2010) Hangyao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction

(2010) Danielle A. Hansgen et al.   Nature Chemistry

Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces

(2010) Nilay İnoğlu et al.   PHYSICAL REVIEW B

Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis

(2009) Rutger A. van Santen et al.   CHEMICAL REVIEWS

General trend for adsorbate-induced segregation of subsurface metal atoms in bimetallic surfaces

(2009) Carl A. Menning et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

(2009) Hakim Meskine et al.   SURFACE SCIENCE

Monolayer bimetallic surfaces: Experimental and theoretical studies of trends in electronic and chemical properties

(2008) Jingguang G. Chen et al.   SURFACE SCIENCE REPORTS