In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...

The water–gas-shift (WGS) reaction was studied on a series of supported Cu catalysts in which the MgAl2O4 (MAO) support modified by depositing ZnO, CeO2, Mn2O3 and CoO using Atomic Layer Deposition (ALD). Addition one ALD cycle gave rise to with nominally 1-wt% Cu. A 1.1-wt% Cu/MAO catalyst prepared exhibited twice dispersion but ten times WGS activity impregnation, implying that is structure s...

Reverse Water-Gas Shift (rWGS) is among the reactions with highest readiness level for technological implementation of CO2 utilization as an abundant and renewable carbon source, its transformation instance into synthetic fuels. Hence, great efforts are made in terms further development comprehension novel catalyst materials. To achieve excellent catalytic performance, catalytically active (nan...