Mechanistic Insights into CO2 Electroreduction on Ni2P: Understanding Its Selectivity toward Multicarbon Products

Unveiling the Active Structure of Single Nickel Atom Catalysis: Critical Roles of Charge Capacity and Hydrogen Bonding

(2020) Xunhua Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly efficient binary copper−iron catalyst for photoelectrochemical carbon dioxide reduction toward methane

(2020) Baowen Zhou et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

(2020) Md Delowar Hossain et al.   Nature Communications

Facet-Dependent Selectivity of Cu Catalysts in Electrochemical CO2 Reduction at Commercially Viable Current Densities

(2020) Gian Luca De Gregorio et al.   ACS Catalysis

Electrocatalytic reduction of CO2 to ethylene and ethanol through hydrogen-assisted C–C coupling over fluorine-modified copper

(2020) Wenchao Ma et al.   Nature Catalysis

Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo

(2019) Robert B. Wexler et al.   Journal of Physical Chemistry C

Structure‐sensitivity and electrolyte effects in CO2 electroreduction: from model studies to applications

(2019) Paula Sebastián-Pascual et al.   ChemCatChem

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

(2019) Stephanie Nitopi et al.   CHEMICAL REVIEWS

Activity–or Lack Thereof–of RuO2-Based Electrodes in the Electrocatalytic Reduction of CO2

(2019) Stefano Mezzavilla et al.   Journal of Physical Chemistry C

Balancing Competing Reactions in Hydride Transfer Catalysis via Catalyst Surface Doping: The Ionization Energy Descriptor

(2019) Shenzhen Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective CO2 reduction to C3 and C4 oxyhydrocarbons on nickel phosphides at overpotentials as low as 10 mV

(2018) Karin U. D. Calvinho et al.   Energy & Environmental Science

Nature of Lone-Pair–Surface Bonds and Their Scaling Relations

(2018) Arvin Kakekhani et al.   INORGANIC CHEMISTRY

Ultrathin Cobalt Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for the Oxygen Reduction Reaction

(2018) Hadi Abroshan et al.   Journal of Physical Chemistry C

Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni2P from Nonmetal Surface Doping Interpreted via Machine Learning

(2018) Robert B. Wexler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab Initio Simulation Explains the Enhancement of Catalytic Oxygen Evolution on CaMnO3

(2018) Tian Qiu et al.   ACS Catalysis

Climbing the Volcano of Electrocatalytic Activity while Avoiding Catalyst Corrosion: Ni3P, a Hydrogen Evolution Electrocatalyst Stable in Both Acid and Alkali

(2018) Anders B. Laursen et al.   ACS Catalysis

The Role of Adsorbed CN and Cl on an Au Electrode for Electrochemical CO2 Reduction

(2018) Minhyung Cho et al.   ACS Catalysis

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

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

Discovery of a highly active molybdenum phosphide catalyst for methanol synthesis from CO and CO2

(2018) Melis Duyar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab Initio Predictions of Double-Layer TiO2-Terminated SrTiO3(001) Surface Reconstructions

(2018) Seyoung Cook et al.   Journal of Physical Chemistry C

Understanding the Impact of Surface Reconstruction of Perovskite Catalysts on CH4 Activation and Combustion

(2018) Felipe Polo Garzon et al.   ACS Catalysis

Interfacial Electron Transfer of Ni2 P-NiP2 Polymorphs Inducing Enhanced Electrochemical Properties

(2018) Tong Liu et al.   ADVANCED MATERIALS

Theoretical Insights into Heterogeneous (Photo)electrochemical CO2 Reduction

(2018) Shenzhen Xu et al.   CHEMICAL REVIEWS

Metal-Ion- and Hydrogen-Bond-Mediated Interstellar Prebiotic Chemistry: The First Step in the Formose Reaction

(2017) Sorakayala Thripati et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectroscopic Observation of Reversible Surface Reconstruction of Copper Electrodes under CO2 Reduction

(2017) Charuni M. Gunathunge et al.   Journal of Physical Chemistry C

Cu metal embedded in oxidized matrix catalyst to promote CO 2 activation and CO dimerization for electrochemical reduction of CO 2

(2017) Hai Xiao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces

(2017) Robert B. Wexler et al.   ACS Catalysis

Solar conversion of CO2 to CO using Earth-abundant electrocatalysts prepared by atomic layer modification of CuO

(2017) Marcel Schreier et al.   Nature Energy

Tailoring Copper Nanocrystals towards C2 Products in Electrochemical CO2 Reduction

(2016) Anna Loiudice et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Controllable Hydrocarbon Formation from the Electrochemical Reduction of CO2 over Cu Nanowire Arrays

(2016) Ming Ma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Stable Phosphorus-Enriched (0001) Surfaces of Nickel Phosphides

(2016) Robert B. Wexler et al.   CHEMISTRY OF MATERIALS

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

(2016) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the mechanism of high product selectivity for HCOOH using Pb in CO2 electroreduction

(2016) Seoin Back et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Activation of Cu(111) surface by decomposition into nanoclusters driven by CO adsorption

(2016) B. Eren et al.   SCIENCE

Nanostructured transition metal dichalcogenide electrocatalysts for CO 2 reduction in ionic liquid

(2016) Mohammad Asadi et al.   SCIENCE

Electrochemical Ammonia Synthesis—The Selectivity Challenge

(2016) Aayush R. Singh et al.   ACS Catalysis

Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends

(2015) Jakob Kibsgaard et al.   Energy & Environmental Science

The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles

(2015) Jack B. A. Davis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Approach for Prediction of Oxide Surface Structure, Stoichiometry, and Electrocatalytic Activity in Aqueous Solution

(2015) Xi Rong et al.   Journal of Physical Chemistry Letters

Synergistic Oxygen Evolving Activity of a TiO2-Rich Reconstructed SrTiO3(001) Surface

(2015) John Mark P. Martirez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective electrochemical reduction of CO2 to CO on CuO-derived Cu nanowires

(2015) Ming Ma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2

(2015) Mohammadreza Karamad et al.   ACS Catalysis

Selective Heterogeneous CO2 Electroreduction to Methanol

(2015) Seoin Back et al.   ACS Catalysis

Adsorption and Reactions of O2 on Anatase TiO2

(2014) Ye-Fei Li et al.   ACCOUNTS OF CHEMICAL RESEARCH

Catalytic and adsorption studies for the hydrogenation of CO2 to methane

(2014) C. Janke et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2Reduction

(2014) Karen Chan et al.   ChemCatChem

Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides

(2014) S. Siahrostami et al.   Journal of Physical Chemistry C

DFT-D3 Study of Some Molecular Crystals

(2014) Jonas Moellmann et al.   Journal of Physical Chemistry C

Electrocatalytic Conversion of Carbon Dioxide to Methane and Methanol on Transition Metal Surfaces

(2014) Kendra P. Kuhl et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Evolution of the Polycrystalline Copper Surface, First to Cu(111) and Then to Cu(100), at a Fixed CO2RR Potential: A Study by Operando EC-STM

(2014) Youn-Geun Kim et al.   LANGMUIR

Robust carbon dioxide reduction on molybdenum disulphide edges

(2014) Mohammad Asadi et al.   Nature Communications

Implications of coverage-dependent O adsorption for catalytic NO oxidation on the late transition metals

(2014) Kurt Frey et al.   Catalysis Science & Technology

Theoretical Considerations on the Electroreduction of CO to C2Species on Cu(100) Electrodes

(2013) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selectivity of CO2Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps

(2013) Xiaowa Nie et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Insights into CC Coupling in CO2Electroreduction on Copper Electrodes

(2013) Joseph H. Montoya et al.   ChemCatChem

Status and perspectives of CO2 conversion into fuels and chemicals by catalytic, photocatalytic and electrocatalytic processes

(2013) Evgenii V. Kondratenko et al.   Energy & Environmental Science

Nanostructured Nickel Phosphide as an Electrocatalyst for the Hydrogen Evolution Reaction

(2013) Eric J. Popczun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ferroelectric surface chemistry: First-principles study of the PbTiO3surface

(2013) Kevin Garrity et al.   PHYSICAL REVIEW B

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

New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces

(2012) Kendra P. Kuhl et al.   Energy & Environmental Science

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

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

Influence of Dipole–Dipole Interactions on Coverage-Dependent Adsorption: CO and NO on Pt(111)

(2012) Prashant Deshlahra et al.   LANGMUIR

Atomic and Electronic Structure of theBaTiO3(001)(5×5)R26.6°Surface Reconstruction

(2012) John Mark P. Martirez et al.   PHYSICAL REVIEW LETTERS

Dynamical LEED analysis of Ni2P (0001)-1×1: Evidence for P-covered surface structure

(2011) Alvin B. Hernandez et al.   CHEMICAL PHYSICS LETTERS

Direct Control of Electron Transfer to the Surface-CO Bond on a Pt/TiO2Catalytic Diode

(2011) Prashant Deshlahra et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrochemical Reduction of CO2 to CH3OH at Copper Oxide Surfaces

(2011) M. Le et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds

(2011) Waldemar Hujo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction

(2011) Wei Tang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stable Cation Inversion at theMgAl2O4(100)Surface

(2011) Morten K. Rasmussen et al.   PHYSICAL REVIEW LETTERS

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Prospects of CO2 Utilization via Direct Heterogeneous Electrochemical Reduction

(2010) Devin T. Whipple et al.   Journal of Physical Chemistry Letters

Scanning Tunneling Microscopy and Photoemission Electron Microscopy Studies on Single Crystal Ni2P Surfaces

(2009) Shushi Suzuki et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER