Fluorination of the Hydroxylated α-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study

被引：10

作者：

Wirth, Jonas ^{[1
]}

Schacht, Julia ^{[2
,3
]}

Saalfrank, Peter ^{[1
]}

Paulus, Beate ^{[2
]}

机构：

[1] Univ Potsdam, Inst Chem, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany

[2] Free Univ Berlin, Inst Chem & Biochem, Takustr 3, D-14195 Berlin, Germany

[3] Victoria Univ Wellington, POB 600, Wellington 6140, New Zealand

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2016年 / 120卷 / 18期

关键词：

INITIO MOLECULAR-DYNAMICS; ELASTIC BAND METHOD; AB-INITIO; OXIDE SURFACES;

D O I：

10.1021/acs.jpcc.5b10975

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Fluorination of the hydroxylated alpha-Al2O3 (0001) surface is studied using periodic density functional theory calculations. On the basis of a hypothetical reaction substituting surface hydroxyl groups with fluorine atoms, we find surface fluorination to be strongly exergonic but kinetically hindered. Fluorinated surface areas turn out to be rather hydrophobic as compared to hydroxylated areas, suggesting fluorination as a potential route for tuning oxide surface properties such as hydrophilicity.

引用

页码：9713 / 9718

页数：6

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