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003			MX-MdCICY
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040			_cCICY
090			_aB-21878
245	1	0	_aMechanisms of ethanol dehydration to ethylene on γ-Al2O3 (100) and (110C): A combined DFT and KMC study.
490	0		_aComputational Materials Science, 219, p.111979, 2023
500			_aArtículo
520	3		_aPeriodic density function theory (DFT) and kinetic Monte Carlo (KMC) method are carried out to investigate ethanol dehydration to ethylene on γ-Al2O3 surface. Data on the adsorption energy, adsorption sites and heat of reaction of key species for the reaction of ethanol dehydration to ethylene on γ-Al2O3(100) , (110C) and (110D) surfaces were obtained by the DFT method. Subsequently, KMC simulations are performed with DFT results employed as database. The kinetics of ethanol dehydration from γ-Al2O3(100) surface to ethylene was studied by KMC. The effects of water-alcohol ratios on the reaction process were investigated. Under the process conditions of 750 K, 1 MPa, and water-ethanol ratio ratios in the range of 1 to 3, appropriate reducing the water-alcohol ratio can effectively inhibit carbon build-up without having a significant impact on the rate of ethylene production, providing a theoretical basis for extending catalyst life and reduce the industrial production cost.
650	1	4	_aDFT
650	1	4	_aKMC
650	1	4	_aγ-Al2O3
650	1	4	_aETHANOL DEHYDRATION
650	1	4	_aWATER-ETHANOL RATIO
700	1	2	_aDong, X.
700	1	2	_a Lu, D.
700	1	2	_aFan, Q.
700	1	2	_aGong, H.
856	4	0	_uhttps://drive.google.com/file/d/1U2tv4o-1JLwcor8Ktr6Dh9GfplBiY5rF/view?usp=drive_link _zPara ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx
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