Photocatalytic CO2 reduction seems potential to mitigate greenhouse gas emissions and produce renewable energy. A new model of photocatalytic CO2 reduction in optical fiber monolith reactor with multiple inverse lights was developed in this study to improve the conversion of CO2 to CH3OH. The new light distribution equation was derived, by which the light distribution was modeled and analyzed. ...

Experimental studies by Yamanouchi and co-workers indicate that an intense 40 fs 800 nm laser pulse can cause CH3OH(+) to isomerizes during the pulse. The potential energy surfaces of methanol neutral, monocation, and singlet and triplet dication were explored using the CBS-APNO, CBS-QB3, CAM-B3LYP, and B3LYP levels of theory. Ab initio classical trajectories were calculated in the presence of ...

A single-atom catalyst (SAC) has an electronic structure that is very different from its bulk counterparts, and has shown an unexpectedly high specific activity with a significant reduction in noble metal usage for CO oxidation, fuel cell and hydrogen evolution applications, although physical origins of such performance enhancements are still poorly understood. Herein, by means of density funct...

Acid and redox reaction rates of CH3OH-O2 mixtures on polyoxometalate (POM) clusters, together with isotopic, spectroscopic, and theoretical assessments of catalyst properties and reaction pathways, were used to define rigorous descriptors of reactivity and to probe the compositional effects for oxidative dehydrogenation (ODH) and dehydration reactions. P-MAS NMR, transmission electron microsco...

Department of Chemistry, The University of A5300, Austin, Texas 78712-1224, USA Supramolecular Design Institute, Oak Ridg Department of Chemistry, Korea University † Electronic supplementary information spectroscopic data, calculation data for 1$(ethyl acetate)3, 1$CHCl3$(EtOH)2, 1$TEA 12$(CsCl)3$(C2H5OH)2$CHCl3, 2$(CH3 2$CsF$CH3OH$CHCl3, and 2$CsCl$CH3OH ESI and crystallographic data in CIF 10...

A single-atom catalyst (SAC) has an electronic structure that is very different from its bulk counterparts, and has shown an unexpectedly high specific activity with a significant reduction in noble metal usage for CO oxidation, fuel cell and hydrogen evolution applications, although physical origins of such performance enhancements are still poorly understood. Herein, by means of density funct...

We present the results of a statistical survey of the 6.7 GHz CH3OH and 22.2 GHz H2O emissions towards a large homogeneous sample of ultracompact (UC) H ii regions, performed to investigate the nature of the methanol emission: does it point out ionized regions or does it trace earlier stages of the star forming process? The present detection rates are almost identical: 23% for CH3OH and 22% for...

Context. Gas-phase complex organic molecules are commonly detected in the warm inner regions of protostellar envelopes, so-called hot cores. Recent models show that photochemistry in ices followed by desorption may explain the observed abundances. There is, however, a general lack of quantitative data on UV-induced complex chemistry in ices. Aims. This study aims to experimentally quantify the ...

Data of the Infrared Space Observatory ISO have strongly influenced the current view of interstellar ice chemistry. ISO and ground-based results have confirmed that the most abundant ice species in warm regions close to massive protostars are H2O, CO2, and CH3OH. Ice segregation in those environments reflects the extensive thermal processing of grains over the lifetime of protostars. We present...