Adsorption energy in oxygen electrocatalysis
Adsorption energy (AE) of reactive intermediate is currently the most important descriptor for
electrochemical reactions (eg, water electrolysis, hydrogen fuel cell, electrochemical …
electrochemical reactions (eg, water electrolysis, hydrogen fuel cell, electrochemical …
[HTML][HTML] Addressing complexity in catalyst design: From volcanos and scaling to more sophisticated design strategies
Volcano plots and scaling relations are commonly used to design catalysts and understand
catalytic behavior. These plots are a useful tool due to their robust and simple analysis of …
catalytic behavior. These plots are a useful tool due to their robust and simple analysis of …
Rational Modulation of Interface Microenvironment and Design of the Flow Electrolyzer for COx Electroreduction to Alcohol
J Chen, X Peng, Z Li, B Yang, Q Zhang, J Lu… - Advanced …, 2024 - Wiley Online Library
The electrocatalytic reduction of COx (including CO2 and CO) into value‐added fuels and
chemicals, particularly multi‐carbon (C2+) alcohols, presents a significant opportunity to …
chemicals, particularly multi‐carbon (C2+) alcohols, presents a significant opportunity to …
Accelerating explicit solvent models of heterogeneous catalysts with machine learning interatomic potentials
Realistically modelling how solvents affect catalytic reactions is a longstanding challenge
due to its prohibitive computational cost. Typically, an explicit atomistic treatment of the …
due to its prohibitive computational cost. Typically, an explicit atomistic treatment of the …
Hydrogen spillover‐enhanced heterogeneously catalyzed hydrodeoxygenation for biomass upgrading
Y Geng, H Li - ChemSusChem, 2022 - Wiley Online Library
Hydrodeoxygenation (HDO) is regarded as a promising technology for biomass upgrading
to obtain sustainable and competitive chemicals and fuels. In fact, biomass HDO over …
to obtain sustainable and competitive chemicals and fuels. In fact, biomass HDO over …
The application of QM/MM simulations in heterogeneous catalysis
The QM/MM simulation method is provenly efficient for the simulation of biological systems,
where an interplay of extensive environment and delicate local interactions drives a process …
where an interplay of extensive environment and delicate local interactions drives a process …
Liquid-phase effects on adsorption processes in heterogeneous catalysis
Aqueous solvation free energies of adsorption have recently been measured for phenol
adsorption on Pt (111). Endergonic solvent effects of∼ 1 eV suggest solvents dramatically …
adsorption on Pt (111). Endergonic solvent effects of∼ 1 eV suggest solvents dramatically …
Addressing dynamics at catalytic heterogeneous interfaces with DFT-MD: anomalous temperature distributions from commonly used thermostats
V Korpelin, T Kiljunen, MM Melander… - The Journal of …, 2022 - ACS Publications
Density functional theory-based molecular dynamics (DFT-MD) has been widely used for
studying the chemistry of heterogeneous interfacial systems under operational conditions …
studying the chemistry of heterogeneous interfacial systems under operational conditions …
Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces
Herein, a comprehensive computational study of the impact of solvation on the reduction
reaction of CO2 to formic acid (HCOOH) and carbon monoxide on Pb (100) and Ag (100) …
reaction of CO2 to formic acid (HCOOH) and carbon monoxide on Pb (100) and Ag (100) …
Understanding the influence of solvents on the Pt-catalyzed hydrodeoxygenation of guaiacol
Bio-oil derived from fast pyrolysis of lignocellulosic biomass needs to be deoxygenated to
become a substitute for petroleum fuels. Here, we study the hydrodeoxygenation …
become a substitute for petroleum fuels. Here, we study the hydrodeoxygenation …