The role of hydrophobic hydration in the free energy of chemical reactions at the gold/water interface: Size and position effects

Towards constant potential modeling of CO-CO coupling at liquid water-Cu(100) interfaces

(2021) Henrik H. Kristoffersen et al.   JOURNAL OF CATALYSIS

Size dependence of hydrophobic hydration at electrified gold/water interfaces

(2021) Alessandra Serva et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electrolyte Effects on the Faradaic Efficiency of CO2 Reduction to CO on a Gold Electrode

(2021) Giulia Marcandalli et al.   ACS Catalysis

The nanoscale structure of the Pt-water double layer under bias revealed

(2021) Rémi Khatib et al.   ELECTROCHIMICA ACTA

Molecular Properties and Chemical Transformations Near Interfaces

(2021) Musahid Ahmed et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Explicit solvent effects on (1 1 0) ruthenium oxide surface wettability: Structural, electronic and mechanical properties of rutile RuO2 by means of spin-polarized DFT-MD

(2021) Fabrizio Creazzo et al.   APPLIED SURFACE SCIENCE

CO2 activation at Au(110)–water interfaces: An ab initio molecular dynamics study

(2021) Xueping Qin et al.   JOURNAL OF CHEMICAL PHYSICS

Stripping away ion hydration shells in electrical double-layer formation: Water networks matter

(2021) Serena R. Alfarano et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Competition between CO2 Reduction and Hydrogen Evolution on a Gold Electrode under Well-Defined Mass Transport Conditions

(2020) Akansha Goyal et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold

(2020) Stefan Ringe et al.   Nature Communications

Recent Advances and Challenges of Electrocatalytic N2 Reduction to Ammonia

(2020) Geletu Qing et al.   CHEMICAL REVIEWS

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations

(2020) Paul Clabaut et al.   Journal of Chemical Theory and Computation

Atomistic modeling of electrocatalysis: Are we there yet?

(2020) Nawras Abidi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Electrochemical CO Reduction: A property of the electrochemical interface

(2019) Alexander Bagger et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte

(2019) Stephanie Nitopi et al.   CHEMICAL REVIEWS

A Simple Bond-Additivity Model Explains Large Decreases in Heats of Adsorption in Solvents Versus Gas Phase: A Case Study with Phenol on Pt(111) in Water

(2019) Nirala Singh et al.   ACS Catalysis

Mechanistic Understanding of CO2 Reduction Reaction (CO2RR) Toward Multicarbon Products by Heterogeneous Copper-Based Catalysts

(2019) Tanya K. Todorova et al.   ACS Catalysis

The role of water in selective heterogeneous catalytic oxidation of hydrocarbons

(2019) T.V. Andrushkevich et al.   Molecular Catalysis

Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles

(2018) Lichen Liu et al.   CHEMICAL REVIEWS

A Spectroscopic Study on the Nitrogen Electrochemical Reduction Reaction on Gold and Platinum Surfaces

(2018) Yao Yao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of CO2 Reduction at Copper Surfaces: Pathways to C2 Products

(2018) Alejandro J. Garza et al.   ACS Catalysis

Opportunities and Challenges in CO2 Reduction by Gold- and Silver-Based Electrocatalysts: From Bulk Metals to Nanoparticles and Atomically Precise Nanoclusters

(2018) Shuo Zhao et al.   ACS Energy Letters

Computational Comparison of Late Transition Metal (100) Surfaces for the Electrocatalytic Reduction of CO to C2 Species

(2018) Selwyn Hanselman et al.   ACS Energy Letters

pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper

(2018) Xinyan Liu et al.   Nature Communications

Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water

(2018) Qingyi Gu et al.   ACS Catalysis

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

(2017) Tao Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electrochemical Reduction of N2under Ambient Conditions for Artificial N2Fixation and Renewable Energy Storage Using N2/NH3Cycle

(2016) Di Bao et al.   ADVANCED MATERIALS

Structure-sensitive electroreduction of acetaldehyde to ethanol on copper and its mechanistic implications for CO and CO 2 reduction

(2016) Isis Ledezma-Yanez et al.   CATALYSIS TODAY

On the Role of Water in Heterogeneous Catalysis: A Tribute to Professor M. Wyn Roberts

(2016) Philip R. Davies   TOPICS IN CATALYSIS

The promotional role of water in heterogeneous catalysis: mechanism insights from computational modeling

(2016) Chun-Ran Chang et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molecular Catalysts for Water Oxidation

(2015) James D. Blakemore et al.   CHEMICAL REVIEWS

Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction

(2015) Joseph H. Montoya 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

Facet Dependence of CO2 Reduction Paths on Cu Electrodes

(2015) Wenjia Luo et al.   ACS Catalysis

Temperature dependence of diffusion coefficient of nitrogen gas in water: A molecular dynamics study

(2014) Keshav Sharma et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Perspective: The Asakura Oosawa model: A colloid prototype for bulk and interfacial phase behavior

(2014) Kurt Binder et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusivity and hydration of hydrazine in liquid and supercritical water through molecular dynamics simulations and split-flow pulse injection experiments

(2013) Dimitrios T. Kallikragas et al.   JOURNAL OF CHEMICAL PHYSICS

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic

(2013) David T. Limmer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

CO2 solvation free energy using quasi-chemical theory

(2011) Dian Jiao et al.   JOURNAL OF CHEMICAL PHYSICS

Water at an electrochemical interface—a simulation study

(2008) Adam P. Willard et al.   FARADAY DISCUSSIONS