: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

https://chemical.eng.usm.my/bassim/PDF/photocatalytic%20degradation.pdf

Parameters affecting the photocatalytic degradation of dyes using TiO2-based photocatalysts: a review.

Rapidly increasing atmospheric CO2 concentrations threaten human society, the natural environment, and the synergy between the two. In order to ameliorate the CO2 problem, carbon capture and conversion techniques have been proposed. Metal–organic framework (MOF)-based materials, a relatively new class of porous materials with unique structural features, high surface areas, chemical tunability and stability, have been extensively studied with respect to their applicability to such techniques. Recently, it has become apparent that the CO2 capture capabilities of MOF-based materials significantly boost their potential toward CO2 conversion. Furthermore, MOF-based materials’ well-defined structures greatly facilitate the understanding of structure–property relationships and their roles in CO2 capture and conversion. In this review, we provide a comprehensive account of significant progress in the design and synthesis of MOF-based materials, including MOFs, MOF composites and MOF derivatives, and their application to carbon capture and conversion. Special emphases on the relationships between CO2 capture capacities of MOF-based materials and their catalytic CO2 conversion performances are discussed.

Carbon capture and conversion using metal–organic frameworks and MOF-based materials

CO2 conversion covers a wide range of possible application areas from fuels to bulk and commodity chemicals and even to specialty products with biological activity such as pharmaceuticals. In the present review, we discuss selected examples in these areas in a combined analysis of the state-of-the-art of synthetic methodologies and processes with their life cycle assessment. Thereby, we attempted to assess the potential to reduce the environmental footprint in these application fields relative to the current petrochemical value chain. This analysis and discussion differs significantly from a viewpoint on CO2 utilization as a measure for global CO2 mitigation. Whereas the latter focuses on reducing the end-of-pipe problem “CO2 emissions” from todays’ industries, the approach taken here tries to identify opportunities by exploiting a novel feedstock that avoids the utilization of fossil resource in transition toward more sustainable future production. Thus, the motivation to develop CO2-based chemistry does...

Sustainable Conversion of Carbon Dioxide: An Integrated Review of Catalysis and Life Cycle Assessment

It is well known that urbanization and industrialization have resulted in the rapidly increasing emissions of volatile organic compounds (VOCs), which are a major contributor to the formation of secondary pollutants (e.g., tropospheric ozone, PAN (peroxyacetyl nitrate), and secondary organic aerosols) and photochemical smog. The emission of these pollutants has led to a large decline in air quality in numerous regions around the world, which has ultimately led to concerns regarding their impact on human health and general well-being. Catalytic oxidation is regarded as one of the most promising strategies for VOC removal from industrial waste streams. This Review systematically documents the progresses and developments made in the understanding and design of heterogeneous catalysts for VOC oxidation over the past two decades. It addresses in detail how catalytic performance is often drastically affected by the pollutant sources and reaction conditions. It also highlights the primary routes for catalyst deactivation and discusses protocols for their subsequent reactivation. Kinetic models and proposed oxidation mechanisms for representative VOCs are also provided. Typical catalytic reactors and oxidizers for industrial VOC destruction are further discussed. We believe that this Review will provide a great foundation and reference point for future design and development in this field.

/pdf/recent-advances-in-the-catalytic-oxidation-of-volatile-zw2c35dbg7.pdf

Recent Advances in the Catalytic Oxidation of Volatile Organic Compounds: A Review Based on Pollutant Sorts and Sources.

Stir bar sorptive extraction and automatic two-stage thermal desorption-gas chromatography-mass spectrometry for trace analysis of the byproducts from diphenyl carbonate synthesis

A series of CuZn catalysts with different pH values and molar ratios of Cu to Zn were prepared and tested for the CO hydrogenation to ethanol at low temperature in liquid phase. The results showed that the pH value and molar ratio of Cu to Zn of CuZn catalysts greatly affected the structure and CO adsorption properties. Catalytic performance had a direct relation with CO adsorption. The catalytic activity was determined by the total amount of CO adsorption over the catalyst surface, the weak CO adsorption accounted for the methanol synthesis, while the strong CO adsorption accounted for the ethanol synthesis. A reaction mechanism was also proposed.

Low Temperature CO Hydrogenation to Ethanol in Liquid Phase over CuZn Catalyst

The catalytic synthesis of alkyl-α,ω-diyl dimethyl dicarbonate was achieved firstly by solid base via transesterification of aliphatic diols with dimethyl carbonate under atmospheric pressure. The ...

Gongying Wang

Papers

Stir bar sorptive extraction and automatic two-stage thermal desorption-gas chromatography-mass spectrometry for trace analysis of the byproducts from diphenyl carbonate synthesis

Low Temperature CO Hydrogenation to Ethanol in Liquid Phase over CuZn Catalyst

Catalytic Synthesis of Alkyl-α,ω-diyl Dimethyl Dicarbonate via Transesterification by Solid Base

Transesterification of dimethyl oxalate with phenol over a MoO3/SiO2 catalyst prepared by thermal spreading

Effects of Ethanol Co-feeding in Higher Alcohols Synthesis from Syngas over K-MoS2 Catalyst