This study investigated the adsorption of phosgene gas on Al12N12 nano-cluster with using CAM-B3LYP functional. Six possible isomers of the interaction between Al12N12 nano-cluster and phosgene were considered. The interactions between nano-cluster and phosgene were exa أکثر
This study investigated the adsorption of phosgene gas on Al12N12 nano-cluster with using CAM-B3LYP functional. Six possible isomers of the interaction between Al12N12 nano-cluster and phosgene were considered. The interactions between nano-cluster and phosgene were examined through energy decomposition analysis (EDA). Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT). Thermodynamics parameters of the interaction between of nano-cluster and phosgene gas were calculated. The temperature and pressure effects on the thermodynamic parameters were illustrated.Computational investigation of the adsorption behavior of phosgene on Al12N12 cage revealed e-isomer was most stable isomer in between the studied isomers. The calculated Ecoh values showed that e-isomer was most stable isomers. The larger HOMO-LUMO gap value in the e-isomer of Al12N12… COCl2 rather than Al12N12 cage showed that COCl2 adsorption meaningfully increase this value. Therefore, we believe that the Al12N12 may be a suitable nanoscale carrier for COCl2 gas. The positive value of ECT revealed charge flow from Al12N12 to COCl2 gas. Thermodynamics analysis showed that easy adsorption under lower temperature and higher pressure.
تفاصيل المقالة
This study investigated the adsorption of phosgene gas on Al12N12 nanoclusterusing CAM-B3LYP functional. Six possible isomers of the interaction betweenAl12N12 nanocluster and phosgene were considered. The interactions betweennanocluster and phosgene were examined throu أکثر
This study investigated the adsorption of phosgene gas on Al12N12 nanoclusterusing CAM-B3LYP functional. Six possible isomers of the interaction betweenAl12N12 nanocluster and phosgene were considered. The interactions betweennanocluster and phosgene were examined through energy decomposition analysis(EDA). Charge transfer between fragments was illustrated with, electrophilicitybasedcharge transfer (ECT). Thermodynamics parameters of the interactionbetween nanocluster and phosgene gas were calculated. The temperature andpressure effects on the thermodynamic parameters were illustrated.
تفاصيل المقالة
Aluminophosphate and metal incorporated aluminophosphates have been synthesized at ice-cold temperature by simple co-precipitation method in the absence of a templating agent. Surface and bulk properties of synthesized materials were studied by different characterizatio أکثر
Aluminophosphate and metal incorporated aluminophosphates have been synthesized at ice-cold temperature by simple co-precipitation method in the absence of a templating agent. Surface and bulk properties of synthesized materials were studied by different characterization techniques. The materials were found to be X-ray amorphous. N2 adsorption-desorption studies exhibited the existence of microporous structure and uniform narrow slit type of pores on the materials. The catalytic activity of the synthesized material was tested in phosgene free synthesis of carbamates from corresponding amines and dimethyl carbonate (DMC) through a greener route. Metal incorporated Aluminophosphates indicated excellent catalytic activity compared to pure aluminophosphates. Zinc aluminophosphate catalyst exhibited 83% carbamate yield with 100% selectivity towards the formation of carbamate. The excellent catalytic activity of Zinc aluminophosphate with 94% amine conversion is attributed to its surface properties mainly moderate acid strength. The incorporated metal plays a vital role in the structural and textural properties of aluminophosphates. A systematic study was conducted to correlate the catalytic activity and surface properties of metal aluminophosphates. Reaction conditions were optimized to obtain a better yield through phosgene free eco-friendly routes using different amines. The catalyst was found to be recyclable for 5 cycles in the desired reaction without a reduction in conversion and selectivity.
تفاصيل المقالة
سند
Sanad is a platform for managing Azad University publications
