The fabrication of potassium ion modification on Cu2O(111) for enhanced propylene oxide selectivity: Insights from density functional theory

Unusual facet and co-catalyst effects in TiO₂-based photocatalytic coupling of methane

Stable anchoring of single rhodium atoms by indium in zeolite alkane dehydrogenation catalysts

Frustrated Lewis pairs on pentacoordinated Al<SUP>3+</SUP>-enriched Al₂O₃ promote heterolytic hydrogen activation and hydrogenation

Investigating the mechanism of propylene epoxidation over halogen (X = F, Cl, Br, I) modified Cu₂O(110) surfaces: a theoretical study

Spinel Nanostructures for the Hydrogenation of CO₂ to Methanol and Hydrocarbon Chemicals

Color center-rich γ-Al2O3 promotes propane dehydrogenation

Copper lattice tension boosts full-cell CO electrolysis to multi-carbon olefins and oxygenates

Activation of single atom alloys towards alkyl C-H bond: A theoretical study

Electrochemical Reduction of CO₂ via Single-Atom Catalysts Supported on α-In₂Se₃

Upgrading heterogeneous Ni catalysts with thiol modification

Phosphonium ylide/organoaluminum-based Lewis pairs for the highly efficient living/controlled polymerization of alkyl (meth)acrylates

Photo-Driven Iron-Induced Non-Oxidative Coupling of Methane to Ethane

Hydrogen Bond Network Induced by Surface Ligands Shifts the Semi-hydrogenation Selectivity over Palladium Catalysts

Ensemble Effect of the Nickel-Silica Interface Promotes the Water-Gas Shift Reaction

Geometrically Compelled Silicon(II)/Silicon(IV) Donor-Acceptor Interaction Enables the Enamination of Nitriles

Reaction Mechanism and Selectivity Tuning of Propene Oxidation at the Electrochemical Interface

Layered Pd oxide on PdSn nanowires for boosting direct H2O2 synthesis

High CO-Tolerant Ru-Based Catalysts by Constructing an Oxide Blocking Layer

Atomic overlayer of permeable microporous cuprous oxide on palladium promotes hydrogenation catalysis

Hydrogen spillover assisted by oxygenate molecules over nonreducible oxides

Non-contact biomimetic mechanism for selective hydrogenation of nitroaromatics on heterogeneous metal nanocatalysts

Cu-Containing Polyoxotitanate Cluster as a Catalyst Precursor for Understanding the Importance of Cu(II)-TiOx Interface on Selective Catalytic Reduction of NO

Theoretical modeling for interfacial catalysis

Carbon Deposition on Heterogeneous Pt Catalysts Promotes the Selective Hydrogenation of Halogenated Nitroaromatics

Heterogeneous Isomerization for Stereoselective Alkyne Hydrogenation to trans-Alkene Mediated by Frustrated Hydrogen Atoms

Hexagonal boron nitride with nanoslits as a membrane for water desalination: A molecular dynamics investigation

Surface coordination layer passivates oxidation of copper

Critical Roles of Doping Cl on Cu2O Nanocrystals for Direct Epoxidation of Propylene by Molecular Oxygen

A Petrov-Galerkin finite element-meshfree formulation for multi-dimensional fractional diffusion equations

Carbon monoxide promotes the catalytic hydrogenation on metal cluster catalysts

Direct Epoxidation of Propylene with Molecular O-2: Progress and Challenge of Cu-Based Catalysts

Nanofiber membranes by multi-jet electrospinning arranged as arc-array with sheath gas for electrodialysis applications

Effects of Cl- on Cu2O nanocubes for direct epoxidation of propylene by molecular oxygen

Chemoselective Hydrogenation of Nitroaromatics at the Nanoscale Iron(III)-OH-Platinum Interface

Molecular dynamics simulation-directed rational design of nanoporous graphitic carbon nitride membranes for water desalination

Alkali ions secure hydrides for catalytic hydrogenation

Facet engineering accelerates spillover hydrogenation on highly diluted metal nanocatalysts

Reaction of an N/Al FLP-based aluminum hydride toward alkynes: deprotonated alumination versus hydroalumination with regioselective cis-addition character

Identifying the active site for the V/P mixed oxides

Water desalination across multilayer graphitic carbon nitride membrane: Insights from non-equilibrium molecular dynamics simulations

Mechanisms of CO2 Incorporation into Propargylic Amine Catalyzed by Ag(I)/Amine Catalysts

Insights into the binding mechanism of BODIPY-based photosensitizers to human serum albumin: A combined experimental and computational study

Interfacing with silica boosts the catalysis of copper

Understanding the Nonplanarity in Aromatic Metallabenzenes: A sigma-Control Mechanism

Thiol Treatment Creates Selective Palladium Catalysts for Semihydrogenation of Internal Alkynes

Single-site catalyst promoters accelerate metal-catalyzed nitroarene hydrogenation

A vicinal effect for promoting catalysis of Pd1/TiO2: Supports of atomically dispersed catalysts play more roles than simply serving as ligands

Strategies for Stabilizing Atomically Dispersed Metal Catalysts

Identifying the electrocatalytic sites of nickel disulfide in alkaline hydrogen evolution reaction

Ultrastable atomic copper nanosheets for selective electrochemical reduction of carbon dioxide

How High Valence Transition Metal Spreads Its Activity over Nonmetal Oxoes: A Proof-of-Concept Study

In situ dynamic tracking of heterogeneous nanocatalytic processes by shell-isolated nanoparticle-enhanced Raman spectroscopy

Platinum-nickel alloy excavated nano-multipods with hexagonal close-packed structure and superior activity towards hydrogen evolution reaction

How the Coordinated Structures of Ag(I) Catalysts Affect the Outcomes of Carbon Dioxide Incorporation into Propargylic Amine: A DFT Study

Key Role of Anionic Doping for H2Production from Formic Acid on Pd(111)

Key Role of Anionic Doping for H-2 Production from Formic Acid on Pd(111)

Surface Coordination Chemistry of Metal Nanomaterials

Water bridge coordination on the metal-rich facets of Gd2O3nanoplates confers high T1relaxivity

The mechanism of hydrogen abstraction by high valence transition metal oxo compounds

Photochemical route for synthesizing atomically dispersed palladium catalysts

Interfacial electronic effects control the reaction selectivity of platinum catalysts

Shaping the selectivity in heterogeneous hydrogenation by using molecular modification strategies: Experiment and theory

Mechanistic Insight into the Copper-Catalyzed Regiodivergent Silacarboxylation of Allenes with CO2

Enhanced Ab Initio Molecular Dynamics Simulation of the Temperature-Dependent Thermodynamics for the Diffusion of Carbon Monoxide on Ru(0001) Surface

DFT studies on the activation of C-H bonds on V/P mixed oxides

Conductive lewis base matrix to recover the missing link of Li2S8during the sulfur redox cycle in Li-S battery

Origin of the facet dependence in the hydrogenation catalysis of olefins: experiment and theory

The origin of the site preference of H adsorption on Pd(100)

Mechanisms for the selective oxidation of low alkanes by metal oxoes

Density Functional Theory Study on Spin States of LaCoO3 at Room Temperature

Interfacial Effects in Iron-Nickel Hydroxide-Platinum Nanoparticles Enhance Catalytic Oxidation

Theoretical studies on Grignard reagent formation: Radical mechanism versus non-radical mechanism

Vanadium distribution in four-component Mo-V-Te-Nb mixed-oxide catalysts from first principles: How to explore the numerous configurations?

beta-Diketiminate Germylene-Supported Pentafluorophenylcopper(I) and -silver(I) Complexes [LGe(Me)(CuC6F5)(n)](2) (n=1, 2), LGe[C(SiMe3)N-2]AgC6F5, and {LGe[C(SiMe3)N-2](AgC6F5)(2)}(2) (L = HC[C(Me)N-2,6-iPr(2)C(6)H(3)](2)): Synthesis and Structural Chara

Carbon monoxide-assisted synthesis of single-crystalline Pd tetrapod nanocrystals through hydride formation

Selective Hydrogenation of α,β-Unsaturated Aldehydes Catalyzed by Amine-Capped Platinum-Cobalt Nanocrystals

A new insight into the initial step in the Fischer-Tropsch synthesis: CO dissociation on Ru surfaces

Carbon monoxide-controlled synthesis of surface-clean Pt nanocubes with high electrocatalytic activity

Mechanisms for Selective Catalytic Oxidation of Ammonia over Vanadium Oxides

Some understanding of Fischer-Tropsch synthesis from periodic density functional theory calculations

Pyrolysis of D-Glucose to Acrolein

Theoretical studies of Na+ location in ZSM-5: Model selection for accurate coordination structure and energetics

How To Prepare a Chiral Grignard Reagent: A Theoretical Proposal

Small molecules control the formation of Pt nanocrystals: a key role of carbon monoxide in the synthesis of Pt nanocubes

Bronsted-NH4+ mechanism versus nitrite mechanism: new insight into the selective catalytic reduction of NO by NH3

EFFECT OF HIGH-LEVEL LAYER SELECTION IN ONIOM ON Na+ ADSORPTION IN ZSM-5 ZEOLITE

O-atom transfer reaction from N2O to CO: A theoretical investigation

Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions

Theoretical Studies on the Reduction of N2O by CO on FeO+ ((6)Sigma(+))

Theoretical studies on the reduction of N2O by CO on FeO+ (6Σ+)

Density functional method studies on configuration and electronic structure of R-ReO3

Understanding the reactivity of the tetrahedrally coordinated high-valence d0 transition metal oxides toward the C-H bond activation of alkanes: A cluster model study

Mechanisms for O2 dissociation over the BaO (100) surface

Developing selective oxidation catalysts of light alkanes: From fundamental understanding to rational design

Mechanism of methane oxidation by transition metal oxides: A cluster model study

Mechanisms of initial propane activation on molybdenum oxides: A density functional theory study

Mechanisms of methane activation and transformation on molybdenum oxide based catalysts

Selective oxidation of CH4 to CH3OH using the Catalytica (bpym)PtCl2 catalyst: a theoretical study

Selective oxidation of CH4 to CH3OH using the Catalytica (BPYM) PtCl2 catalyst: A theoretical study

The UBI-QEP Study of CO2 Activation on the Metal Surfaces

A theoretical study of HN3 reaction with the C(100)-2 x 1 surface

Monte Carlo simulation of CO desorption from Fe(100)