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 …
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 …
Theoretical advances in understanding and designing the active sites for hydrogen evolution reaction
As a fundamental step of water splitting and a stepping stone toward exploring other
multielectron transfer processes, the electrocatalytic hydrogen evolution reaction (HER) is …
multielectron transfer processes, the electrocatalytic hydrogen evolution reaction (HER) is …
Mechanistic Understanding of CO2 Reduction Reaction (CO2RR) Toward Multicarbon Products by Heterogeneous Copper-Based Catalysts
TK Todorova, MW Schreiber, M Fontecave - Acs Catalysis, 2019 - ACS Publications
In the recent years, significant progress has been made toward designing active and
selective catalysts for electrochemical CO2 reduction, with particular interest focused on the …
selective catalysts for electrochemical CO2 reduction, with particular interest focused on the …
Multilevel computational studies reveal the importance of axial ligand for oxygen reduction reaction on Fe–N–C materials
P Hutchison, PS Rice, RE Warburton… - Journal of the …, 2022 - ACS Publications
The systematic improvement of Fe–N–C materials for fuel cell applications has proven
challenging, due in part to an incomplete atomistic understanding of the oxygen reduction …
challenging, due in part to an incomplete atomistic understanding of the oxygen reduction …
Experimental and computational synergistic design of Cu and Fe catalysts for the reverse water–gas shift: A review
Strategies to capture and sequester ever-increasing anthropogenic CO2 emissions include
adsorbing CO2 onto inorganic substrates and then storing it in reservoirs, changing land use …
adsorbing CO2 onto inorganic substrates and then storing it in reservoirs, changing land use …
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 …
Electrochemical upgrading of depolymerized lignin: a review of model compound studies
A sustainable bio-based future necessitates the utilization of all components of biomass
including lignin, which is the second most abundant biopolymer and a source of renewable …
including lignin, which is the second most abundant biopolymer and a source of renewable …
Theorical investigation of adsorption mechanism of doxorubicin anticancer drug on the pristine and functionalized single-walled carbon nanotube surface as a drug …
In this work, interaction and bond properties of anticancer drug doxorubicin (DOX), armchair
single-walled carbon nanotube (SWCNT), and hydroxyl-and carboxyl-functionalized …
single-walled carbon nanotube (SWCNT), and hydroxyl-and carboxyl-functionalized …
Solvation effects on DFT predictions of ORR activity on metal surfaces
Q Zhang, A Asthagiri - Catalysis Today, 2019 - Elsevier
We present a comparison study between the implicit and explicit solvation approach for
density functional theory (DFT) predictions of the oxygen reduction reaction (ORR) activity …
density functional theory (DFT) predictions of the oxygen reduction reaction (ORR) activity …