Insights into the adsorption/desorption of CO2 and CO on single-atom Fe-nitrogen-graphene catalyst under electrochemical environment

Promoted CO2 electroreduction over indium-doped SnP3: A computational study

(2020) Yuefeng Zhang et al.   Journal of Energy Chemistry

Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics

(2019) Olaf M. Magnussen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Essential Role of Water in the Autocatalysis Behavior of Methanol Synthesis from CO2 Hydrogenation on Cu: A Combined DFT and Microkinetic Modeling Study

(2019) Dongyang Xu et al.   Journal of Physical Chemistry C

Role of Surface Species Interactions in Identifying the Reaction Mechanism of Methanol Synthesis from CO2 Hydrogenation over Intermetallic PdIn(310) Steps

(2019) Panpan Wu et al.   Journal of Physical Chemistry C

In situ probing electrified interfacial water structures at atomically flat surfaces

(2019) Chao-Yu Li et al.   NATURE MATERIALS

Graphene supported single-atom FeN5 catalytic site for efficient electrochemical CO2 reduction

(2019) Huinian Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A DFT study of CO adsorption on the pristine, defective, In-doped and Sb-doped graphene and the effect of applied electric field

(2019) Shulin Yang et al.   APPLIED SURFACE SCIENCE

Investigating the Nature of the Active Sites for the CO2 Reduction Reaction on Carbon-Based Electrocatalysts

(2019) Tristan Asset et al.   ACS Catalysis

Electrochemical Reduction of CO2 on Metal-Nitrogen-Doped Carbon Catalysts

(2019) Ana Sofia Varela et al.   ACS Catalysis

Active Sites on Heterogeneous Single-Iron-Atom Electrocatalysts in CO2 Reduction Reaction

(2019) Xueping Qin et al.   ACS Energy Letters

Volcano Trend in Electrocatalytic CO2 Reduction Activity over Atomically Dispersed Metal Sites on Nitrogen-Doped Carbon

(2019) Jingkun Li et al.   ACS Catalysis

Explanation of Dramatic pH-Dependence of Hydrogen Binding on Noble Metal Electrode: Greatly Weakened Water Adsorption at High pH

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

Design of Single-Atom Co–N5 Catalytic Site: A Robust Electrocatalyst for CO2 Reduction with Nearly 100% CO Selectivity and Remarkable Stability

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

Electrochemical CO Reduction Builds Solvent Water into Oxygenate Products

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

Unveiling Active Sites of CO2 Reduction on Nitrogen-Coordinated and Atomically Dispersed Iron and Cobalt Catalysts

(2018) Fuping Pan et al.   ACS Catalysis

Electrochemical Carbon Monoxide Reduction on Polycrystalline Copper: Effects of Potential, Pressure, and pH on Selectivity toward Multicarbon and Oxygenated Products

(2018) Lei Wang et al.   ACS Catalysis

Atomically dispersed Ni(i) as the active site for electrochemical CO2 reduction

(2018) Hong Bin Yang et al.   Nature Energy

The electric double layer at metal-water interfaces revisited based on a charge polarization scheme

(2018) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

On the origin of the elusive first intermediate of CO2 electroreduction

(2018) Irina V. Chernyshova et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Electrochemical CO2 reduction over nitrogen-doped SnO2 crystal surfaces

(2018) Yuefeng Zhang et al.   Journal of Energy Chemistry

Structure- and Electrolyte-Sensitivity in CO2 Electroreduction

(2018) Rosa M. Arán-Ais et al.   ACCOUNTS OF CHEMICAL RESEARCH

Thermochemical and electrochemical CO 2 reduction on octahedral Cu nanocluster: Role of solvent towards product selectivity

(2017) Kuber Singh Rawat et al.   JOURNAL OF CATALYSIS

Probing the Electric Field Effect on the Catalytic Performance of Mn-Doped Graphene to CO Oxidation

(2017) Xian-Yan Xu et al.   Journal of Physical Chemistry C

Understanding activity and selectivity of metal-nitrogen-doped carbon catalysts for electrochemical reduction of CO2

(2017) Wen Ju et al.   Nature Communications

Insight into CO Activation over Cu(100) under Electrochemical Conditions

(2016) Tian Sheng et al.   ELECTROCHIMICA ACTA

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

(2016) Karen Chan et al.   Journal of Physical Chemistry Letters

Molecular-Level Details about Liquid H2O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics

(2015) Cameron J. Bodenschatz et al.   Journal of Physical Chemistry C

Electrochemical Barriers Made Simple

(2015) Karen Chan et al.   Journal of Physical Chemistry Letters

Single graphene nanoplatelets: capacitance, potential of zero charge and diffusion coefficient

(2015) Jeffrey Poon et al.   Chemical Science

Molecular-scale Hydrophilicity Induced by Solute: Molecular-thick Charged Pancakes of Aqueous Salt Solution on Hydrophobic Carbon-based Surfaces

(2014) Guosheng Shi et al.   Scientific Reports

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

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

CO2 Adsorption on Cu2O(111): A DFT+U and DFT-D Study

(2013) Leah Isseroff Bendavid et al.   Journal of Physical Chemistry C

Modeling CO2 reduction on Pt(111)

(2013) Chuan Shi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ion Enrichment on the Hydrophobic Carbon-based Surface in Aqueous Salt Solutions due to Cation-π Interactions

(2013) Guosheng Shi et al.   Scientific Reports

Adsorption and Catalytic Activation of O2 Molecule on the Surface of Au-Doped Graphene under an External Electric Field

(2012) Teng Zhang et al.   Journal of Physical Chemistry C

The Curious Case of the Hydrated Proton

(2011) Chris Knight et al.   ACCOUNTS OF CHEMICAL RESEARCH

Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study

(2011) Liang Yu et al.   JOURNAL OF CATALYSIS

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

Properties of metal–water interfaces studied from first principles

(2009) Sebastian Schnur et al.   NEW JOURNAL OF PHYSICS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS