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Beyond the mean-field microkinetics: Towards the accurate and efficient theoretical modeling in heterogeneous catalysis
10.1021/acscatal.8b00943 2018-04-11 Kinetics as the link between the atomic scale properties and the macroscopic functionalities is indispensable in describing surface chemical reactions and computation-based rational design of catalysts. Kinetic Monte Carlo (KMC) on the explicit lattice can re... |
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A Description of Enzymatic Catalysis in N-Acetylhexosamine 1-Kinase: Concerted Mechanism of Two-Magnesium-Ion-Assisted GlcNAc Phosphorylation, Flexibility Behavior of Lid Motif upon Substrate Recognition, and Water-Assisted GlcNAc-1-P Release
10.1021/acscatal.8b00006 2018-04-11 The N-acetylhexosamine 1-kinase (NahK) is the typical example of anomeric kinases acting on gluco-type substrate, which catalyzes the phosphorylation of GlcNAc or GalNAc at anomeric C1 position with ATP, playing a crucial role in bifidobacteria metabolic path... |
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Poly-Amide Modified Copper Foam Electrodes for Enhanced Electrochemical Reduction of Carbon Dioxide
10.1021/acscatal.7b04347 2018-04-11 A strategy to modulate the electrocatalytic activity of copper toward CO2 reduction involving adsorption of acrylamide, acrylic acid, and allylamine polymers is presented. Modification of electrodeposited copper foam with poly(acrylamide) leads to a significa... |
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Immobilization of a Molybdenum Complex on Bipyridine-Based Periodic Mesoporous Organosilica and Its Catalytic Activity for Epoxidation of Olefins
10.1021/acscatal.8b00809 2018-04-11 The dichlorodioxomolybdenum(VI) complex (MoO2Cl2) is an efficient and low-cost homogeneous catalyst for a variety of organic reactions, but its activity usually decreases after immobilization on a solid support. This report describes the synthesis of heteroge... |
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Parallelized Reaction Pathway and Stronger Internal Band Bending by Partial Oxidation of Metal Sulfide–Graphene Composites: Important Factors of Synergistic Oxygen Evolution Reaction Enhancement
10.1021/acscatal.8b00017 2018-04-10 The electrocatalytic performance of transition metal sulfide (TMS)–graphene composites has been simply regarded as the results of high conductivity and the large surface/volume ratio. However, unavoidable factors such as degree of oxidation of TMSs have been ... |
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High Purity Hydrogen Generation via Dehydrogenation of Organic Carriers: a Review on the Catalytic Process
10.1021/acscatal.7b04278 2018-04-10 High purity hydrogen delivery for stationary and mobile applications using fuel cells is a subject of rapidly growing interest. As a consequence, the development of efficient storage technologies and processes for hydrogen supply is of primary importance. Pro... |
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Enzyme-Assisted Microbial Electrosynthesis of Poly(3-hydroxybutyrate) via CO2 Bioreduction by Engineered Ralstonia eutropha
10.1021/acscatal.8b00226 2018-04-10 Microbial electrosynthesis (MES) is a promising technology to reduce carbon dioxide using inward electron transfer mechanisms to synthesize value-added chemicals with microorganisms as electro-catalysts and electrons from cathodes as reducing equivalents. To ... |
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The role of oxides in catalytic CO oxidation over Rhodium and Palladium
10.1021/acscatal.8b00498 2018-04-10 Catalytic CO oxidation is a seemingly simple reaction between CO and O2 molecules, one of the reactions in automotive catalytic converters, and the fruit-fly reaction in model catalysis. Surprisingly, the phase responsible for the catalytic activity is still ... |
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An Initiation Kinetics Prediction Model Enables Rational Design of Ruthenium Olefin Metathesis Catalysts Bearing Modified Chelating Benzylidenes
10.1021/acscatal.8b00843 2018-04-10 Rational design of second-generation ruthenium olefin metathesis catalysts with desired initiation rates can be enabled by a computational model that depends on a single thermodynamic parameter. Using a computational model with no assumption about the specifi... |
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Efficient Synthesis of Aryl Boronates via Cobalt-Catalyzed Borylation of Aryl Chlorides and Bromides
10.1021/acscatal.8b00536 2018-04-10 An efficient catalytic system based on a Co(II)-NHC precursor has been developed for the cross coupling of bis(pinacolato)diboron with aryl halides including aryl chlorides, affording the aryl boronates in good to excellent yields. A wide range of functional ... |