Activity and selectivity trends in electrocatalytic nitrate reduction on transition metals
Electrocatalytic reduction is a promising approach to remediate nitrate (NO3–), one of the
world's most widespread water pollutants. In the present work, we elucidate activity and …
world's most widespread water pollutants. In the present work, we elucidate activity and …
Identifying the key obstacle in photocatalytic oxygen evolution on rutile TiO2
As the bottleneck in photocatalytic water splitting, the oxygen evolution reaction (OER) has
drawn huge attention, but its efficiency still falls short of expectations. A widely accepted …
drawn huge attention, but its efficiency still falls short of expectations. A widely accepted …
Toward computational design of chemical reactions with reaction phase diagram
Density functional theory (DFT) was rapidly developed and achieved a great success in the
last decades. As the advancement of general concepts in heterogeneous catalysis …
last decades. As the advancement of general concepts in heterogeneous catalysis …
Revealing the Size Effect of Platinum Cocatalyst for Photocatalytic Hydrogen Evolution on TiO2 Support: A DFT Study
In heterogeneous catalysis metal particle morphology and size can influence markedly the
activity, both in heat-driven and in electro-photocatalytic conditions. Because of the intimate …
activity, both in heat-driven and in electro-photocatalytic conditions. Because of the intimate …
Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations
Rational design of catalysts has long been an important and challenging goal in
heterogeneous catalysis. To achieve this target, density functional theory (DFT) calculations …
heterogeneous catalysis. To achieve this target, density functional theory (DFT) calculations …
CATKINAS: a large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening
As an effective method to analyze complex catalytic reaction networks, microkinetic
modeling is gaining increasing popularity in the catalytic activity evaluation and rational …
modeling is gaining increasing popularity in the catalytic activity evaluation and rational …
Resolving the Intricate Mechanism and Selectivity of Syngas Conversion on Reduced ZnCr2Ox: A Quantitative Study from DFT and Microkinetic Simulations
By combining reduced oxide and zeolite (eg, ZnCrO x/MSAPO), bifunctional catalysts
achieve outstanding olefin selectivity for syngas conversion via a relay process (CO+ H2→ …
achieve outstanding olefin selectivity for syngas conversion via a relay process (CO+ H2→ …
Resolving the Active Role of Isolated Transition Metal Species in Ni-Based Catalysts for Dry Reforming of Methane
Ni-based catalysts have demonstrated high catalytic activity and stability toward the dry
reforming of methane (DRM). However, the nature of the active sites and the origin of high …
reforming of methane (DRM). However, the nature of the active sites and the origin of high …
Bubble-water/catalyst triphase interface microenvironment accelerates photocatalytic OER via optimizing semi-hydrophobic OH radical
Photocatalytic water splitting (PWS) as the holy grail reaction for solar-to-chemical energy
conversion is challenged by sluggish oxygen evolution reaction (OER) at water/catalyst …
conversion is challenged by sluggish oxygen evolution reaction (OER) at water/catalyst …
Topology-determined structural genes enable data-driven discovery and intelligent design of potential metal oxides for inert C–H bond activation
The identification of appropriate structural genes that influence the active-site configuration
for a given reaction is critical for discovering potential catalysts with reduced reaction …
for a given reaction is critical for discovering potential catalysts with reduced reaction …