Modeling Operando Electrochemical CO2 Reduction
Since the seminal works on the application of density functional theory and the
computational hydrogen electrode to electrochemical CO2 reduction (eCO2R) and …
computational hydrogen electrode to electrochemical CO2 reduction (eCO2R) and …
[HTML][HTML] The new era of high-throughput nanoelectrochemistry
To acquire a deeper understanding of electrochemical systems requires techniques that
address nanoscale aspects of electrochemistry, inter alia, the detection and analysis of …
address nanoscale aspects of electrochemistry, inter alia, the detection and analysis of …
3D printed electrodes design and voltammetric response
The limiting aspects in the voltammetric response of 3D printed electrodes is thoroughly
investigated with numerical simulations and new 3D printed electrode designs. Severe …
investigated with numerical simulations and new 3D printed electrode designs. Severe …
[HTML][HTML] Correlative co-located electrochemical multi-microscopy
Correlative co-located electrochemical multi-microscopy is transforming our understanding
of property-function relationships in electrode materials. By coupling scanning …
of property-function relationships in electrode materials. By coupling scanning …
[HTML][HTML] Electrocatalytic rate constants from DFT simulations and theoretical models: Learning from each other
F Dominguez-Flores, MM Melander - Current Opinion in Electrochemistry, 2022 - Elsevier
Electrochemical interfaces present an extraordinarily complex reaction environment, and
several, often counter-acting, interactions contribute to rate constants of electrocatalytic …
several, often counter-acting, interactions contribute to rate constants of electrocatalytic …
Approximating constant potential DFT with canonical DFT and electrostatic corrections
F Domínguez-Flores, MM Melander - The Journal of Chemical Physics, 2023 - pubs.aip.org
The complexity of electrochemical interfaces has led to the development of several
approximate density functional theory (DFT)-based schemes to study reaction …
approximate density functional theory (DFT)-based schemes to study reaction …
Cations determine the mechanism and selectivity of alkaline oxygen reduction reaction on Pt (111)
The proton‐coupled electron transfer (PCET) mechanism of the oxygen reduction reaction
(ORR) is a long‐standing enigma in electrocatalysis. Despite decades of research, the …
(ORR) is a long‐standing enigma in electrocatalysis. Despite decades of research, the …
Perspectives on Corrosion Studies Using Scanning Electrochemical Cell Microscopy: Challenges and Opportunities
Z Lai, M Liu, P Bi, F Huang, Y Jin - Analytical Chemistry, 2023 - ACS Publications
Scanning electrochemical cell microscopy (SECCM) allows for electrochemical imaging at
the micro-or nanoscale by confining the electrochemical reaction cell in a small meniscus …
the micro-or nanoscale by confining the electrochemical reaction cell in a small meniscus …
Electrochemical detection of isolated nanoscale defects in 2D transition metal dichalcogenides
We show that nanometer and sub-nanometer scale defects in two-dimensional transition
metal dichalcogenides can be detected electrochemically using scanning electrochemical …
metal dichalcogenides can be detected electrochemically using scanning electrochemical …
[HTML][HTML] Constant inner potential DFT for modelling electrochemical systems under constant potential and bias
Electrochemical systems play a decisive role in, eg clean energy conversion but
understanding their complex chemistry remains an outstanding challenge. Constant …
understanding their complex chemistry remains an outstanding challenge. Constant …