Bridging the complexity gap in computational heterogeneous catalysis with machine learning
Heterogeneous catalysis underpins a wide variety of industrial processes including energy
conversion, chemical manufacturing and environmental remediation. Significant advances …
conversion, chemical manufacturing and environmental remediation. Significant advances …
Gaussian process regression for materials and molecules
We provide an introduction to Gaussian process regression (GPR) machine-learning
methods in computational materials science and chemistry. The focus of the present review …
methods in computational materials science and chemistry. The focus of the present review …
Electrocatalytic reduction of CO2 to ethylene and ethanol through hydrogen-assisted C–C coupling over fluorine-modified copper
Electrocatalytic reduction of CO2 into multicarbon (C2+) products is a highly attractive route
for CO2 utilization; however, the yield of C2+ products remains low because of the limited …
for CO2 utilization; however, the yield of C2+ products remains low because of the limited …
C2+ Selectivity for CO2 Electroreduction on Oxidized Cu-Based Catalysts
Design for highly selective catalysts for CO2 electroreduction to multicarbon (C2+) fuels is
pressing and important. There is, however, presently a poor understanding of selectivity …
pressing and important. There is, however, presently a poor understanding of selectivity …
Oxide–and silicate–water interfaces and their roles in technology and the environment
Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …
activities such as agriculture, water purification, energy production and storage …
Data‐driven machine learning for understanding surface structures of heterogeneous catalysts
The design of heterogeneous catalysts is necessarily surface‐focused, generally achieved
via optimization of adsorption energy and microkinetic modelling. A prerequisite is to ensure …
via optimization of adsorption energy and microkinetic modelling. A prerequisite is to ensure …
Ab initio simulations of water/metal interfaces
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
Toward realistic models of the electrocatalytic oxygen evolution reaction
The electrocatalytic oxygen evolution reaction (OER) supplies the protons and electrons
needed to transform renewable electricity into chemicals and fuels. However, the OER is …
needed to transform renewable electricity into chemicals and fuels. However, the OER is …
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 …
An overview of heterojunctioned ZnFe2O4 photocatalyst for enhanced oxidative water purification
A number of studies on zinc ferrite (ZnFe 2 O 4) as photocatalyst in cleaning wastewater
have been achieved, because zinc ferrite nanoparticles are less toxic, chemically stable …
have been achieved, because zinc ferrite nanoparticles are less toxic, chemically stable …