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

共 31 条

[11] Adsorption of Al, O, Hf, Y, Pt, and S atoms on α-Al2O3(0001)
Hinnemann, Berit
Carter, Emily A.
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (19) : 7105 - 7126
[12] Ishii N., 2001, U.S. Patent, Patent No. [6,281,277, 6281277]
[13] Jensen F., 2017, Introduction to Computational Chemistry
[14] Jonsson H., 1995, CLASSICAL QUANTUM DY
[15] Alumina surfaces and interfaces under non-ultrahigh vacuum conditions
Kelber, Jeffry A.
[J]. SURFACE SCIENCE REPORTS, 2007, 62 (07) : 271 - 303
[16] Experimental Characterization of Unimolecular Water Dissociative Adsorption on α-Alumina
Kirsch, Harald
Wirth, Jonas
Tong, Yujin
Wolf, Martin
Saalfrank, Peter
Campen, R. Kramer
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (25) : 13623 - 13630
[17] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[18] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS
KRESSE, G
HAFNER, J
[J]. PHYSICAL REVIEW B, 1993, 47 (01): : 558 - 561
[19] From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G
Joubert, D
[J]. PHYSICAL REVIEW B, 1999, 59 (03): : 1758 - 1775
[20] AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS
KRESSE, G
HAFNER, J
[J]. PHYSICAL REVIEW B, 1993, 48 (17): : 13115 - 13118

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