Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3 (hkl) surfaces and solvent effects: a density functional theory study

被引：10

作者：

Zuo, Zhi-Jun ^{[1
]}

Han, Pei-De ^{[2
]}

Hu, Jian-Shui ^{[1
]}

Huang, Wei ^{[1
]}

机构：

[1] Minist Educ & Shanxi Prov, Key Lab Coal Sci & Technol, Taiyuan, Peoples R China

[2] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Shanxi, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2012年 / 18卷 / 12期

基金：

中国国家自然科学基金; 山西省青年科学基金; 中国博士后科学基金;

关键词：

Adsorption; DFT; DME; gamma-Al2O3; Solvent effects; CH3OH; CATALYSTS; GAS; DFT; CU/ZNO/AL2O3; WATER; CO2;

D O I：

10.1007/s00894-012-1495-z

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Methanol and dimethyl ether (DME) adsorption over clean and hydrated gamma-Al2O3(100) and (110) surfaces was studied by using density functional theory (DFT) combined with conductor-like solvent model (COSMO) in gas phase and liquid paraffin. On clean gamma-Al2O3 (100) and (110) surfaces, DME and methanol preferentially interact with Al3 and Al1 of the gamma-Al2O3(110) and (100) surfaces, respectively. On hydrated gamma-Al2O3(100) and (110) surfaces, the OH group can influence the adsorptive behavior of DME and methanol. The Al3 and Al1 active sites of the hydrated (110) and (100) surfaces are inactivated due to hydroxyl influence, respectively. Compared to the adsorption energies of DME and methanol adsorption over the clean and hydrated (110) and (100) surfaces in gas phase and liquid paraffin, it is found that the solvent effects can slightly reduce adsorptive ability.

引用

页码：5107 / 5111

页数：5

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