[HTML][HTML] Implicit self-consistent electrolyte model in plane-wave density-functional theory
The ab initio computational treatment of electrochemical systems requires an appropriate
treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface …
treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface …
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
D Gunceler, K Letchworth-Weaver… - … and Simulation in …, 2013 - iopscience.iop.org
Delivering the full benefits of first-principles calculations to battery materials demands the
development of accurate and computationally efficient electronic structure methods that …
development of accurate and computationally efficient electronic structure methods that …
Evaluating continuum solvation models for the electrode-electrolyte interface: Challenges and strategies for improvement
R Sundararaman, K Schwarz - The Journal of chemical physics, 2017 - pubs.aip.org
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and
predicting electrochemical behavior. Development and careful benchmarking of …
predicting electrochemical behavior. Development and careful benchmarking of …
Atomistic modeling of electrocatalysis: Are we there yet?
Electrified interfaces play a prime role in energy technologies, from batteries and capacitors
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …
The electrochemical interface in first-principles calculations
K Schwarz, R Sundararaman - Surface science reports, 2020 - Elsevier
First-principles predictions play an important role in understanding chemistry at the
electrochemical interface. Electronic structure calculations are straightforward for vacuum …
electrochemical interface. Electronic structure calculations are straightforward for vacuum …
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials
Properties of solid-liquid interfaces are of immense importance for electrocatalytic and
electrochemical systems, but modeling such interfaces at the atomic level presents a serious …
electrochemical systems, but modeling such interfaces at the atomic level presents a serious …
Grand canonical simulations of electrochemical interfaces in implicit solvation models
We discuss grand canonical simulations based on density-functional theory to study the
thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous …
thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous …
Toward a first-principles framework for predicting collective properties of electrolytes
TT Duignan, SM Kathmann, GK Schenter… - Accounts of Chemical …, 2021 - ACS Publications
Conspectus Given the universal importance of electrolyte solutions, it is natural to expect
that we have a nearly complete understanding of the fundamental properties of these …
that we have a nearly complete understanding of the fundamental properties of these …
Assessing a first-principles model of an electrochemical interface by comparison with experiment
SN Steinmann, P Sautet - The Journal of Physical Chemistry C, 2016 - ACS Publications
Electrified interfaces are central for electrocatalysis, batteries, and molecular electronics.
Experimental characterization of these complex interfaces with atomic resolution is highly …
Experimental characterization of these complex interfaces with atomic resolution is highly …
Continuum models of the electrochemical diffuse layer in electronic-structure calculations
Continuum electrolyte models represent a practical tool to account for the presence of the
diffuse layer at electrochemical interfaces. However, despite the increasing popularity of …
diffuse layer at electrochemical interfaces. However, despite the increasing popularity of …