Density functional theory for transition metals and transition metal chemistry
CJ Cramer, DG Truhlar - Physical Chemistry Chemical Physics, 2009 - pubs.rsc.org
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
Surface chemistry of ruthenium dioxide in heterogeneous catalysis and electrocatalysis: from fundamental to applied research
H Over - Chemical Reviews, 2012 - ACS Publications
Ruthenium is a chemical element that can easily adopt various formal oxidation states from−
II to+ VIII in chemical bonds,(1, 2) thus giving rise to many compounds with interesting and …
II to+ VIII in chemical bonds,(1, 2) thus giving rise to many compounds with interesting and …
Single-atom catalyst for high-performance methanol oxidation
Single-atom catalysts have been widely investigated for several electrocatalytic reactions
except electrochemical alcohol oxidation. Herein, we synthesize atomically dispersed …
except electrochemical alcohol oxidation. Herein, we synthesize atomically dispersed …
Anatase TiO2 single crystals with a large percentage of reactive facets
Owing to their scientific and technological importance, inorganic single crystals with highly
reactive surfaces have long been studied,,,,,,,,,,,,. Unfortunately, surfaces with high reactivity …
reactive surfaces have long been studied,,,,,,,,,,,,. Unfortunately, surfaces with high reactivity …
Surface chemistry of late transition metal oxides
JF Weaver - Chemical reviews, 2013 - ACS Publications
The surface chemistry of late transition metal oxides is scientifically interesting and can play
a central role in commercial applications of heterogeneous catalysis. The late transition …
a central role in commercial applications of heterogeneous catalysis. The late transition …
Coordination Inversion of the Tetrahedrally Coordinated Ru4f Surface Complex on RuO2(100) and Its Decisive Role in the Anodic Corrosion Process
The c (2× 2) reconstruction of RuO2 (100) leads to unusual and flexible surface functionality
in the form of a tetrahedrally coordinated Ru4f surface complex with distinct chemical …
in the form of a tetrahedrally coordinated Ru4f surface complex with distinct chemical …
Thermodynamics of environment-dependent oxygen chemisorption on Pt (111)
The reactivity of heterogeneous metal catalysts can be a strong function of the coverage of
adsorbates. For example, Pt-catalyzed NO oxidation to NO2 requires high concentrations of …
adsorbates. For example, Pt-catalyzed NO oxidation to NO2 requires high concentrations of …
Role of Magnetism in Catalysis: RuO2 (110) Surface
Angular momentum seems to not be conserved in chemical reactions where one of the
reactants is magnetic; consequently, such reactions show a high activation barrier. An …
reactants is magnetic; consequently, such reactions show a high activation barrier. An …
Density functional theory-derived group additivity and linear scaling methods for prediction of oxygenate stability on metal catalysts: adsorption of open-ring alcohol …
M Salciccioli, Y Chen, DG Vlachos - The Journal of Physical …, 2010 - ACS Publications
Semiempirical methods for prediction of thermochemical properties of adsorbed oxygenates
are developed. Periodic density functional theory calculations are used to study the relative …
are developed. Periodic density functional theory calculations are used to study the relative …
A Reaxff reactive force-field for proton transfer reactions in bulk water and its applications to heterogeneous catalysis
Water is essential to the very existence of life, playing an important role in a myriad of
physical, chemical, and biological processes. Despite having a simple molecular structure, it …
physical, chemical, and biological processes. Despite having a simple molecular structure, it …