Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates

Beyond Scaling Relations for the Description of Catalytic Materials

(2019) Mie Andersen et al.   ACS Catalysis

Understanding the Effects of Au Morphology on CO2 Electrocatalysis

(2018) Seoin Back et al.   Journal of Physical Chemistry C

Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides

(2018) Joseph H. Montoya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of Catalytic Activities of Gold Nanoclusters with Simple Structure Descriptors

(2018) Haoxiang Xu et al.   ACS Catalysis

An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces

(2018) Colin F. Dickens et al.   SURFACE SCIENCE

Orbitalwise Coordination Number for Predicting Adsorption Properties of Metal Nanocatalysts

(2017) Xianfeng Ma et al.   PHYSICAL REVIEW LETTERS

Single-atom catalysts for CO2 electroreduction with significant activity and selectivity improvements

(2017) Seoin Back et al.   Chemical Science

Understanding trends in electrochemical carbon dioxide reduction rates

(2017) Xinyan Liu et al.   Nature Communications

Accounting for Bifurcating Pathways in the Screening for CO2 Reduction Catalysts

(2017) Federico Calle-Vallejo et al.   ACS Catalysis

Tuning the selectivity and activity of Au catalysts for carbon dioxide electroreduction via grain boundary engineering: a DFT study

(2017) Cunku Dong et al.   Journal of Materials Chemistry A

Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene

(2017) Charlotte Kirk et al.   ACS Central Science

TiC- and TiN-Supported Single-Atom Catalysts for Dramatic Improvements in CO2 Electrochemical Reduction to CH4

(2017) Seoin Back et al.   ACS Energy Letters

Descriptors and Thermodynamic Limitations of Electrocatalytic Carbon Dioxide Reduction on Rutile Oxide Surfaces

(2016) Arghya Bhowmik et al.   ChemSusChem

Generalized Surface Coordination Number as an Activity Descriptor for CO2 Reduction on Cu Surfaces

(2016) Zhonglong Zhao et al.   Journal of Physical Chemistry C

How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction

(2016) Xin Hong et al.   ACS Catalysis

Machine-Learning-Augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening

(2015) Xianfeng Ma et al.   Journal of Physical Chemistry Letters

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

(2015) F. Calle-Vallejo et al.   SCIENCE

Active Sites of Au and Ag Nanoparticle Catalysts for CO2 Electroreduction to CO

(2015) Seoin Back et al.   ACS Catalysis

Selective Heterogeneous CO2 Electroreduction to Methanol

(2015) Seoin Back et al.   ACS Catalysis

Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers

(2014) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bond-Making and Breaking between Carbon, Nitrogen, and Oxygen in Electrocatalysis

(2014) Hongjiao Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces

(2014) Chuan Shi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identification of the Scaling Relations for Binary Noble-Metal Nanoparticles

(2013) Qiang Fu et al.   Journal of Physical Chemistry C

Electronic Structure Effects in Transition Metal Surface Chemistry

(2013) A. Vojvodic et al.   TOPICS IN CATALYSIS

Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

(2013) Federico Calle-Vallejo et al.   Chemical Science

Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts

(2012) Andrew A. Peterson et al.   Journal of Physical Chemistry Letters

Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces

(2012) F. Calle-Vallejo et al.   PHYSICAL REVIEW LETTERS

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties

(2012) Hongliang Xin et al.   TOPICS IN CATALYSIS

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

(2011) Jens S. Hummelshøj et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions

(2011) Federico Calle-Vallejo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A theoretical evaluation of possible transition metal electro-catalysts for N2reduction

(2011) Egill Skúlason et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction

(2011) Hongliang Xin et al.   ACS Catalysis

Thermodynamic theory of multi-electron transfer reactions: Implications for electrocatalysis

(2010) Marc T.M. Koper   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

(2009) J. Greeley et al.   Nature Chemistry

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

(2008) Eva M. Fernández et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Using scaling relations to understand trends in the catalytic activity of transition metals

(2008) G Jones et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

(2008) F. Studt et al.   SCIENCE