Electrochemical CO2 Reduction into Chemical Feedstocks: From Mechanistic Electrocatalysis Models to System Design
The electrochemical reduction of CO2 is a promising route to convert intermittent renewable
energy to storable fuels and valuable chemical feedstocks. To scale this technology for …
energy to storable fuels and valuable chemical feedstocks. To scale this technology for …
Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
Pseudo-adsorption and long-range redox coupling during oxygen reduction reaction on single atom electrocatalyst
Fundamental understanding of the dynamic behaviors at the electrochemical interface is
crucial for electrocatalyst design and optimization. Here, we revisit the oxygen reduction …
crucial for electrocatalyst design and optimization. Here, we revisit the oxygen reduction …
[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 …
Electric Field Effects in Electrochemical CO2 Reduction
Electrochemical reduction of CO2 has the potential to reduce greenhouse gas emissions
while providing energy storage and producing chemical feedstocks. A mechanistic …
while providing energy storage and producing chemical feedstocks. A mechanistic …
Theory-guided materials design: two-dimensional MXenes in electro-and photocatalysis
Two-dimensional transition metal carbides and nitrides (MXenes) have made a significant
impact on sustainable energy research in the fields of energy storage and conversion …
impact on sustainable energy research in the fields of energy storage and conversion …
Elucidating the roles of electric fields in catalysis: a perspective
This Perspective illustrates how the presence of internal and external electric fields can
affect catalytic activity and selectivity, with a focus on heterogeneous catalysts. Specifically …
affect catalytic activity and selectivity, with a focus on heterogeneous catalysts. Specifically …
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 …
Challenges in modeling electrochemical reaction energetics with polarizable continuum models
A major challenge in the modeling of electrochemical phenomena is the accurate
description of the interface between an electrolyte and a charged conductor. Polarizable …
description of the interface between an electrolyte and a charged conductor. Polarizable …
Restructuring and activation of Cu (111) under electrocatalytic reduction conditions
The dynamic restructuring of Cu surfaces in electroreduction conditions is of fundamental
interest in electrocatalysis. We decode the structural dynamics of a Cu (111) electrode under …
interest in electrocatalysis. We decode the structural dynamics of a Cu (111) electrode under …