Computational investigation of CO2 electroreduction on tin oxide and predictions of Ti, V, Nb and Zr dopants for improved catalysis

Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods

(2017) Corinne M. Gray et al.   MOLECULAR SIMULATION

A Gross-Margin Model for Defining Technoeconomic Benchmarks in the Electroreduction of CO2

(2016) Sumit Verma et al.   ChemSusChem

Standard redox potentials, pKas, and hydricities of inorganic complexes under electrochemical conditions and implications for CO2 reduction

(2016) K. Saravanan et al.   DALTON TRANSACTIONS

Promotional effect of surface hydroxyls on electrochemical reduction of CO 2 over SnO x /Sn electrode

(2016) Chaonan Cui et al.   JOURNAL OF CATALYSIS

Structural and Substituent Group Effects on Multielectron Standard Reduction Potentials of Aromatic N-Heterocycles

(2016) Mitchell C. Groenenboom et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations

(2016) Fleur Legrain et al.   AIP Advances

Electrochemical Reduction of Carbon Dioxide to Formate on Tin–Lead Alloys

(2016) Song Yi Choi et al.   ACS Sustainable Chemistry & Engineering

Role of the oxide layer on Sn electrode in electrochemical reduction of CO 2 to formate

(2015) Rui Zhang et al.   APPLIED SURFACE SCIENCE

Electrode Build-Up of Reducible Metal Composites toward Achievable Electrochemical Conversion of Carbon Dioxide

(2015) Seunghwa Lee et al.   ChemSusChem

Alkaline CO2 Electrolysis toward Selective and Continuous HCOO– Production over SnO2 Nanocatalysts

(2015) Seunghwa Lee et al.   Journal of Physical Chemistry C

CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations

(2015) Wen-Jin Yin et al.   Journal of Physical Chemistry Letters

Semiconductor–metal transition induced by nanoscale stabilization

(2015) Nicolas G. Hörmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermodynamic Descriptors for Molecules That Catalyze Efficient CO2 Electroreductions

(2015) Aude Marjolin et al.   ACS Catalysis

Monitoring the Chemical State of Catalysts for CO2 Electroreduction: An In Operando Study

(2015) Abhijit Dutta et al.   ACS Catalysis

Mechanistic Insights into the Reduction of CO2 on Tin Electrodes using in Situ ATR-IR Spectroscopy

(2015) Maor F. Baruch et al.   ACS Catalysis

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2 Fixation

(2013) Aaron M. Appel et al.   CHEMICAL REVIEWS

Chlorine Evolution Reaction on RuO2(110): Ab initio Atomistic Thermodynamics Study - Pourbaix Diagrams

(2013) Kai S. Exner et al.   ELECTROCHIMICA ACTA

ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces

(2013) Muralikrishna Raju et al.   Journal of Physical Chemistry C

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis

(2012) Peilin Liao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tin Oxide Dependence of the CO2 Reduction Efficiency on Tin Electrodes and Enhanced Activity for Tin/Tin Oxide Thin-Film Catalysts

(2012) Yihong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Electrochemical chlorine evolution at rutile oxide (110) surfaces

(2009) Heine A. Hansen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS