Hydrogen activation, diffusion, and clustering on CeO2(111): A DFT+U study

Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces

(2014) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

Homolytic Products from Heterolytic Paths in H2 Dissociation on Metal Oxides: The Example of CeO2

(2014) Max García-Melchor et al.   Journal of Physical Chemistry C

Molecular-Level Understanding of CeO2 as a Catalyst for Partial Alkyne Hydrogenation

(2014) Javier Carrasco et al.   Journal of Physical Chemistry C

Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

(2013) Joachim Paier et al.   CHEMICAL REVIEWS

Transport Properties in the CeO2–x(111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration

(2013) José J. Plata et al.   Journal of Physical Chemistry C

Reactivity of Hydroxyls and Water on a CeO2(111) Thin Film Surface: The Role of Oxygen Vacancy

(2013) Bohao Chen et al.   Journal of Physical Chemistry C

Oligomeric Vanadium Oxide Species Supported on the CeO2(111) Surface: Structure and Reactivity Studied by Density Functional Theory

(2013) Christopher Penschke et al.   Journal of Physical Chemistry C

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions

(2013) Handan Yildirim et al.   Journal of Physical Chemistry C

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

(2013) Wei Liu et al.   NEW JOURNAL OF PHYSICS

Evidence for Subsurface Ordering of Oxygen Vacancies on the ReducedCeO2(111)Surface Using Density-Functional and Statistical Calculations

(2013) Gustavo E. Murgida et al.   PHYSICAL REVIEW LETTERS

Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

(2013) João P. Prates Ramalho et al.   RSC Advances

Ceria in Hydrogenation Catalysis: High Selectivity in the Conversion of Alkynes to Olefins

(2012) Gianvito Vilé et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Water Chemistry on Model Ceria and Pt/Ceria Catalysts

(2012) Yaroslava Lykhach et al.   Journal of Physical Chemistry C

Insight into the Adsorption of Water on the Clean CeO2(111) Surface with van der Waals and Hybrid Density Functionals

(2012) Delia Fernández-Torre et al.   Journal of Physical Chemistry C

Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria

(2012) Marco Molinari et al.   Journal of Physical Chemistry C

Water Dissociation on CeO2(100) and CeO2(111) Thin Films

(2012) David R. Mullins et al.   Journal of Physical Chemistry C

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

(2012) Wei Liu et al.   PHYSICAL REVIEW B

Role of step sites on water dissociation on stoichiometric ceria surfaces

(2012) Silvia Fuente et al.   THEORETICAL CHEMISTRY ACCOUNTS

Water interaction with CeO2(111)/Cu(111) model catalyst surface

(2011) V. Matolín et al.   CATALYSIS TODAY

Periodic Density Functional Theory Study of VOn Species Supported on the CeO2(111) Surface

(2011) Cristina Popa et al.   Journal of Physical Chemistry C

First-Principles Assessment of H2S and H2O Reaction Mechanisms and the Subsequent Hydrogen Absorption on the CeO2(111) Surface

(2011) Dario Marrocchelli et al.   Journal of Physical Chemistry C

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Microscopy and Density-Functional Theory

(2011) Jan-Frederik Jerratsch et al.   PHYSICAL REVIEW LETTERS

Probing the reaction intermediates for the water–gas shift over inverse CeOx/Au(111) catalysts

(2010) Sanjaya D. Senanayake et al.   JOURNAL OF CATALYSIS

The Effect of Environment on the Reaction of Water on the Ceria(111) Surface: A DFT+U Study

(2010) Zongxian Yang et al.   Journal of Physical Chemistry C

Defect Structure of Ultrathin Ceria Films on Pt(111): Atomic Views from Scanning Tunnelling Microscopy

(2010) David C. Grinter et al.   Journal of Physical Chemistry C

Role of Ceria in Oxidative Dehydrogenation on Supported Vanadia Catalysts

(2010) Maria Veronica Ganduglia-Pirovano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory (DFT) study of the interaction of ammonia with pure and tungsten–doped ceria

(2009) Ameya Joshi et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

PEGylated Nanoceria as Radical Scavenger with Tunable Redox Chemistry

(2009) Ajay S. Karakoti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cyanide leaching of Au/CeO2: highly active gold clusters for 1,3-butadiene hydrogenation

(2009) Y. Guan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation

(2009) Marco Fronzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Temperature evolution of structure and bonding of formic acid and formate on fully oxidized and highly reduced CeO2(111)

(2009) Wesley O. Gordon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiple configurations of the two excess4felectrons on defectiveCeO2(111): Origin and implications

(2009) Hui-Ying Li et al.   PHYSICAL REVIEW B

Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization onCeO2(111)

(2009) M. Verónica Ganduglia-Pirovano et al.   PHYSICAL REVIEW LETTERS

Formation of polymer-grade ethylene by selective hydrogenation of acetylene over Au/CeO2 catalyst

(2008) Y AZIZI et al.   JOURNAL OF CATALYSIS