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Molecular Simulation of Adsorption on Cu-Cr Catalyst for Direct Synthesis of Ethyl Acetate from Ethanol

Author: ZhiKaiMin
Tutor: DongXiuQin
School: Tianjin University
Course: Chemical processes
Keywords: Ethyl acetate Simulation Cu-Cr catalyst Adsorption
CLC: TQ225.241
Type: Master's thesis
Year: 2010
Downloads: 92
Quote: 1
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Abstract


Ethyl acetate is a widely used chemical. Direct synthesis of ethyl acetate from ethanol has attracted widespread attention in recent years, because it uses the single bio-ethanol as raw material, except that ethanol is clean and corrosion is small. This method mainly uses Cu-Cr catalyst and it can be used in industrial production. There are only experimential understandings about the adsorption properties of the reaction. Because the limited experimential conditions we lack of deep understanding, so urgent study should be done.The paper simulated adsorption of species on Cu、Cr2O3 and Cu/Cr2O3 catalyst. The paper also explained the causes of different impact of adsorption properties and designed confirmatory experiment to guide practice.The paper used Monte Carlo and dynamic simulation method to simulate species CH3CH2OH、CH3CHO、CH3CH2OOCCH3、CH3CH2O、CH3CO、H2 and H adsorption on the Cu、Cr2O3 and Cu/Cr2O3 catalyst. The results show that species are significantly adsorped and adsorption amount decreases with increasing temperature. It is found that the adsorption amount and energy of ethyl acetate is largest, so the desorption of ethyl acetate is difficult. The adsorption amount and energy on Cu/Cr2O3 adsorption catalyst are greater than Cu catalyst indicating that adsorption increases after adding Cr2O3, which is helpful to promote the reaction.Quantum mechanical and dynamic simulation methods were used to study configurations of three catalysts. Though structure analysis exploring the causes of adsorption properties of catalysts. In addition, the role of carrier Cr2O3 was examined. Different configurations determine the adsorption properties of catalysts. Cu and Cr2O3 took place the interaction in Cu/Cr2O3 causing charge and the orbital energy changing to improve the adsorption properties.Cu is the active site and the species react on Cu producing new species which eventually migrate to the acidic sites on the carrier Cr2O3 to form more stable configurations. One role of carrier of Cr2O3 is to provide acid sites. The species tend to adsorb on acid sites of the catalyst.The paper detected the adsorption amount of ethanol on Cu catalyst under the condition of atmospheric pressure and 313.15433.15K temperature compaing with the simulation results. Simulation and experimental results are closer, having consistent trend lines. So the use of molecular simulation techniques in this paper is reliable.This paper studied the adsorption property and the nature of the fundamental factors affecting the adsorption.Thourgh this work the reaction has been further recognized. The paper also provides a strong theoretical basis for the design and improvement of catalysts.

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CLC: > Industrial Technology > Chemical Industry > Basic Organic Chemistry Industry > The production of aliphatic compounds ( acyclic compounds) > Aliphatic carboxylic acid and its derivatives > Carboxylic acid derivatives of the function > Ester > Yuan ester
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