Coverage-Dependent Adsorption at a Low Symmetry Surface: DFT and Statistical Analysis of Oxygen Chemistry on Kinked Pt(321)

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

(2012) Herbert Over   CHEMICAL REVIEWS

How low can you go? Minimum energy pathways for O2 dissociation on Pt(111)

(2012) J.-S. McEwen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

Potential Energy Surfaces for Oxygen Adsorption, Dissociation, and Diffusion at the Pt(321) Surface

(2011) J. M. Bray et al.   LANGMUIR

Oxidation of stepped Pt(111) studied by x-ray photoelectron spectroscopy and density functional theory

(2011) Jochen Bandlow et al.   PHYSICAL REVIEW B

Oxidation of Pt(111) under Near-Ambient Conditions

(2011) D. J. Miller et al.   PHYSICAL REVIEW LETTERS

Oxidation of NO with O2on Pt(111) and Pt(321) Large Single Crystals†

(2010) Andrew D. Smeltz et al.   LANGMUIR

First-principles calculation of core-level binding energy shift in surface chemical processes

(2010) ZhenHua Zeng et al.   Science China-Chemistry

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

(2009) Axel van de Walle   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

(2009) José L.C. Fajín et al.   JOURNAL OF CATALYSIS

The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold Surface: A DFT Study

(2009) José L. C. Fajín et al.   Journal of Physical Chemistry C

Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces

(2009) T. Jiang et al.   Journal of Physical Chemistry C

Ab initiophase diagram of oxygen adsorption on W(110)

(2009) M Stöhr et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces

(2009) Spencer D. Miller et al.   MOLECULAR SIMULATION

Phase diagram of oxygen adsorbed on Ni(111) and thermodynamic properties from first-principles

(2009) C. Lazo et al.   PHYSICAL REVIEW B

Density functional theory study of the initial oxidation of the Pt(111) surface

(2009) Jeffery M. Hawkins et al.   PHYSICAL REVIEW B

Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface

(2009) Zhen-Hua Zeng et al.   PHYSICAL REVIEW B

Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculations

(2009) Atsuto Seko et al.   PHYSICAL REVIEW B

DFT and RAIRS Investigations of Methanol on Cu(110) and on Oxygen-Modified Cu(110)

(2008) P. Singnurkar et al.   Journal of Physical Chemistry C

Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111)

(2008) Rachel B. Getman et al.   Journal of Physical Chemistry C

DFT Study of the CO Oxidation on the Au(321) Surface

(2008) José L. C. Fajín et al.   Journal of Physical Chemistry C

Growth and properties of high-concentration phases of atomic oxygen on platinum single-crystal surfaces

(2008) Jason F Weaver et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Adsorbate cluster expansion for an arbitrary number of inequivalent sites

(2008) D. Lerch et al.   PHYSICAL REVIEW B

STM study of high-coverage structures of atomic oxygen on Pt(111): p(2×1) and Pt oxide chain structures

(2008) Sunil P. Devarajan et al.   SURFACE SCIENCE

DFT study of the Au(321) surface reconstruction by consecutive deposition of oxygen atoms

(2007) José L.C. Fajín et al.   SURFACE SCIENCE