Establishment of the Potential of Zero Charge of Metals in Aqueous Solutions: Different Faces of Water Revealed by Ab Initio Molecular Dynamics Simulations

Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface

(2020) Jia-Bo Le et al.   Science Advances

In situ probing electrified interfacial water structures at atomically flat surfaces

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

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

(2018) Assil Bouzid et al.   Journal of Physical Chemistry Letters

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

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

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

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

(2017) Jiabo Le et al.   PHYSICAL REVIEW LETTERS

Chemisorbed Oxygen at Pt(111): a DFT Study of Structural and Electronic Surface Properties

(2017) Ali Malek et al.   Electrocatalysis

The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles

(2016) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a ReaxFF Reactive Force Field for the Pt–Ni Alloy Catalyst

(2016) Yun Kyung Shin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method

(2015) Sung Sakong et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

First-Principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase

(2014) Yeohoon Yoon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Change of the work function of platinum electrodes induced by halide adsorption

(2014) Florian Gossenberger et al.   Beilstein Journal of Nanotechnology

First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions

(2013) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Periodic Density-Functional Calculations on Work-Function Change Induced by Adsorption of Halogens on Cu(111)

(2013) Tanglaw Roman et al.   PHYSICAL REVIEW LETTERS

Thirty years of platinum single crystal electrochemistry

(2011) V. Climent et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Standard hydrogen electrode and potential of zero charge in density functional calculations

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

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

Electrical Double-Layer Capacitance in Room Temperature Ionic Liquids: Ion-Size and Specific Adsorption Effects

(2010) Y. Lauw et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Differential capacitance of the double layer at the electrode/ionic liquids interface

(2010) Vera Lockett et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Influence of water on elementary reaction steps in electrocatalysis

(2008) Yoshihiro Gohda et al.   FARADAY DISCUSSIONS

Structure of Water at the Electrified Platinum−Water Interface:  A Study by Surface-Enhanced Infrared Absorption Spectroscopy

(2008) Masatoshi Osawa et al.   Journal of Physical Chemistry C