Quantum chemistry computations with a semicontinuum (cluster + continuum) solvation model have been used to cure long-standing misprediction of aqueous carbamate anion energies in the industrially important CO2 + aqueous amine reaction. Previous errors of over 10 kcal mol(-1) are revealed. Activation energies were also estimated with semicontinuum modeling, and a refined discussion of the compe...

In this work, N/O codoped porous carbons (NOPCs) were derived from corn silk accompanied by Na2CO3 activation. The structures and surface chemical features of as-prepared carbon materials tailored adjusting the mass ratio. After activation, optimized sample (NOPC1) with abundant ultramicropores pyrrolic N displays an enhanced CO2 adsorption capacity 3.15 mmol g−1 1.95 at 273 K 298 1 bar, respec...

Two isostructural 1D compounds {[M3(hpdc)2(H2O)6] 2H2O}n (M = Mn, Co; H3hpde = 2-hydroxypyrimidine-4,6-dicarboxylic acid) were synthesized by the in situ hydrothermal reactions of 2-chloropyrimidine-4,6-dicarboxylic acid with MCl2 (M = Mn, Co) and NaOH; the MnII compound shows spin-canted antiferromagnetism, whereas the CoII compound exhibits the coexistence of spin-canting and a two-step field...

Carbon dioxide (CO2) is known as one of the major reasons for global warming. On the other hand, CO2 is considered as an abundant carbon source. Therefore, transformation of CO2 into target chemicals nowadays is of great interest. Recently, a concept of so-called "frustrated Lewis pairs" (FLPs) has been proposed. Such FLPs show unusual reactivity, such as hydrogen activation and the reduction o...

The reaction kinetics between CO2 and trihexyl(tetradecyl)phosphonium ([P66614])-based ionic liquids (ILs) with prolinate ([Pro]), 2-cyanopyrrolide ([2-CNpyr]), and 3-(trifluoromethyl)pyrazolide ([3-CF3pyra]) anions are studied at temperatures from 22-60 °C. The absorption of CO2 is carried out in a stirred reactor under pseudo first order conditions. ILs are diluted to concentrations of 0.05, ...

Anaerobic co-digestion is an attractive opportunity for the energetic valorization of several organic residues generated in livestock and agricultural sector. A combustible biogas obtained, that could be used as a source energy on farm. The mainly composed CH4, CO2 trace amounts other components such H2S. However, to reduce gas emissions broaden application fuel or bio-methane, concentration H2...