Adsorption of H2O on the V2O5(010) surface studied by periodic density functional calculations

被引：45

作者：

Yin, XL ^{[1
]}

Fahmi, A ^{[1
]}

Han, HM ^{[1
]}

Endou, A ^{[1
]}

Ammal, SSC ^{[1
]}

Kubo, M ^{[1
]}

Teraishi, K ^{[1
]}

Miyamoto, A ^{[1
]}

机构：

[1] Tohoku Univ, Dept Chem Mat, Grad Sch Engn, Sendai, Miyagi 9808579, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1999年 / 103卷 / 16期

关键词：

D O I：

10.1021/jp9833395

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：

We have investigated the molecular and dissociative adsorption of a water molecule on the V2O5(010) surface by means of periodic boundary models and density functional approach. It has been observed that molecular adsorption of water on the V2O5(010) surface occurs favorably, whereas the dissociation hardly occurs on the stoichiometric surface due to the significant Coulombic repulsion of the lattice oxygens around the exposed : vanadium center to the approaching oxygen of the hydroxyl species. For molecular adsorption at the surface oxygen sites, it has been confirmed that hydrogen bonding plays a crucial role, and the adsorption abilities of the surface oxygens correlate with the electron-donating ability from the surface oxygen sites to the water molecules, and with the ratio of the accumulated charge on the adsorption site and the adsorbed water species. As for molecularly adsorbed water species at the exposed vanadium site, the coordination interaction and hydrogen bonding are the important contributions. For both the molecular and dissociative adsorption, it has been elucidated that the vanadyl oxygen plays the most:important role among the three surface oxygens and acts as the most favorable adsorption site.

引用

页码：3218 / 3224

页数：7

共 32 条

[1] Preparation and properties of vanadia/titania monolayer catalysts [J].

Bond, GC .

APPLIED CATALYSIS A-GENERAL, 1997, 157 (1-2) :91-103

[2]

Bosch H., 1986, CATAL TODAY, V2, P369, DOI DOI 10.1016/0920-5861(88)80002-6

[3] FT-IR STUDY OF THE SURFACE-PROPERTIES OF POLYCRYSTALLINE VANADIA [J].

BUSCA, G ;

RAMIS, G ;

LORENZELLI, V .

JOURNAL OF MOLECULAR CATALYSIS, 1989, 50 (02) :231-240

[4] A THEORETICAL INVESTIGATION OF WATER-ADSORPTION ON TITANIUM-DIOXIDE SURFACES [J].

FAHMI, A ;

MINOT, C .

SURFACE SCIENCE, 1994, 304 (03) :343-359

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .23. A POLARIZATION-TYPE BASIS SET FOR 2ND-ROW ELEMENTS [J].

FRANCL, MM ;

PIETRO, WJ ;

HEHRE, WJ ;

BINKLEY, JS ;

GORDON, MS ;

DEFREES, DJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) :3654-3665

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .22. SMALL SPLIT-VALENCE BASIS-SETS FOR 2ND-ROW ELEMENTS [J].

GORDON, MS ;

BINKLEY, JS ;

POPLE, JA ;

PIETRO, WJ ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (10) :2797-2803

[7] Vanadia-titania catalysts for oxidation of o-xylene and other hydrocarbons [J].

GrzybowskaSwierkosz, B .

APPLIED CATALYSIS A-GENERAL, 1997, 157 (1-2) :263-310

[8] THE SURFACES OF METAL-OXIDES [J].

HENRICH, VE .

REPORTS ON PROGRESS IN PHYSICS, 1985, 48 (11) :1481-1541

[9] THE INTERACTION OF H2O WITH A TIO2(110) SURFACE [J].

HUGENSCHMIDT, MB ;

GAMBLE, L ;

CAMPBELL, CT .

SURFACE SCIENCE, 1994, 302 (03) :329-340

[10] DETERMINATION OF THE NUMBER OF V=O SPECIES ON THE SURFACE OF VANADIUM-OXIDE CATALYSTS .2. V2O5-TIO2 CATALYSTS [J].

INOMATA, M ;

MIYAMOTO, A ;

MURAKAMI, Y .

JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (16) :2372-2377

← 1 2 3 4 →