Adsorption of methanol and methoxy on the α-Cr2O3(0001) surface

被引：25

作者：

Borck, Oyvind ^{[1
]}

Schroder, Elsebeth

机构：

[1] Norwegian Univ Sci & Technol, Dept Phys, NO-7034 Trondheim, Norway

[2] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2006年 / 18卷 / 48期

关键词：

D O I：

10.1088/0953-8984/18/48/003

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present density functional theory calculations of methanol and methoxy adsorption at the Cr-terminated alpha-Cr2O3(0001) surface. We report on the equilibrium geometries of the adsorbed methanol and methoxy molecules, analyse the bonding to the surface, and discuss the dissociation energetics of methanol into methoxy on the surface. We found that methanol adsorbs with its O atom situated above a threefold coordinated hollow site in the surface O layer at a distance of 2.12 angstrom from the nearest-neighbour Cr atom, and with a calculated adsorption energy of 0.82 eV. For the methoxy molecule we found the optimum adsorption geometry to be with the methoxy O on top of a Cr atom and with the CO-axis tilted away from the surface normal by similar to 55 degrees. Methoxy is strongly bound to the surface with an estimated adsorption energy of 3.3 eV.

引用

页码：10751 / 10763

页数：13

共 52 条

[41] Orbital imaging and assessment of different orbital models for the valence shell of methanol - Comparison of electron momentum spectroscopy measurements with near-Hartree-Fock limit, MRSD-CI, localized valence bond and density functional theory [J].

Rolke, J ;

Zheng, Y ;

Brion, CE ;

Shi, Z ;

Wolfe, S ;

Davidson, ER .

CHEMICAL PHYSICS, 1999, 244 (01) :1-24

[42]

SATO Y, 1979, J APPL PHYS, V50, P5285, DOI 10.1063/1.326625

[43] SPECTROSCOPIC STUDIES (UV-VIS AND FTIR) OF CO AND ETHENE MOLECULAR-COMPLEXES AND OF ETHENE OLIGOMERIZATION ON ALPHA-CR2O3 SURFACES [J].

SCARANO, D ;

SPOTO, G ;

BORDIGA, S ;

CARNELLI, L ;

RICCHIARDI, G ;

ZECCHINA, A .

LANGMUIR, 1994, 10 (09) :3094-3104

[44] IR investigations of CO2 adsorption on chromia surfaces:: Cr2O3 (0001)/Cr(110) versus polycrystalline α-Cr2O3 [J].

Seiferth, O ;

Wolter, K ;

Dillmann, B ;

Klivenyi, G ;

Freund, HJ ;

Scarano, D ;

Zecchina, A .

SURFACE SCIENCE, 1999, 421 (1-2) :176-190

[45] PARTICULATE MAGNETIC RECORDING MEDIA - A REVIEW [J].

SHARROCK, MP .

IEEE TRANSACTIONS ON MAGNETICS, 1989, 25 (06) :4374-4389

[46] Electronic structure and physical properties of early transition metal mononitrides: Density-functional theory LDA, GGA, and screened-exchange LDA FLAPW calculations [J].

Stampfl, C ;

Mannstadt, W ;

Asahi, R ;

Freeman, AJ .

PHYSICAL REVIEW B, 2001, 63 (15)

[47] SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM [J].

VANDERBILT, D .

PHYSICAL REVIEW B, 1990, 41 (11) :7892-7895

[48] Surface phase diagram for Cr2O3(0001):: Ab initio density functional study -: art. no. 201402 [J].

Wang, XG ;

Smith, JR .

PHYSICAL REVIEW B, 2003, 68 (20)

[49] Observation of a localized surface phonon on an oxide surface [J].

Wolter, K ;

Scarano, D ;

Kuhlenbeck, H ;

Zecchina, A ;

Freund, HJ .

CHEMICAL PHYSICS LETTERS, 2000, 320 (1-2) :206-211

[50]

Wyckoff R.W.G., 1964, CRYSTAL STRUCTURES

← 1 2 3 4 5 6 →