Adsorption of CO on Cr2O3(0001)

Pykavy, Mikhail; Staemmler, Volker; Seiferth, Oliver; Freund, Hans‐Joachim

doi:10.1016/s0039-6028(01)00975-x

Cited by 42 publications

(52 citation statements)

References 48 publications

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“…The high CO binding energies both on oxidized and reduced V 2 O 3 indicate that the bonding behavior is substantially different from that on metals. Similar shifts in binding energy have been reported for CO adsorbed on Cr 2 O 3 (111) [41,42] and the present observation may involve similar effects. The interaction or coupling between CO adsorbed on V and underlying/neighboring oxygen atoms in V 2 O 3 may induce the shift in binding energies.…”

Section: Adsorption Of Co On V 2 O 3 (0001)/au(111)supporting

confidence: 92%

Molecular adsorption on V2O3(0001)/Au(111) surfaces

et al. 2007

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The adsorption of carbon monoxide (CO), propane (C 3 H 8 ) and propene (C 3 H 6 ) on V 2 O 3 (0001) films grown on Au(111) was studied by Temperature Programmed Desorption (TPD) and X-ray Photoelectron Spectroscopy (XPS). The ''oxidized'' surface (i.e., as prepared exhibiting V=O termination), the ''reduced'' surface (i.e., V=O groups being removed by electron irradiation), as well as the oxygen pre-covered reduced surface were investigated. Both TPD and XPS indicate that the oxidized surface has little affinity for CO adsorption, while the reduced surface readily binds CO (CO amount approx. 10 times higher). Accordingly, CO can be used to titrate the presence or absence of vanadyl oxygen (via adsorption on the vanadium atoms) but also of defects like surface oxygen vacancies. For propane and propene, desorption of the parent molecules was the major process, i.e., surface reactions were absent under the applied conditions. When oxygen was pre-adsorbed on the reduced surface, the adsorption properties resembled that of the oxidized surface, i.e., the vanadyl groups were (partially) re-established. TPD and XPS provide a handle to differentiate the binding sites on the V 2 O 3 surface.

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Section: Adsorption Of Co On V 2 O 3 (0001)/au(111)supporting

confidence: 92%

Molecular adsorption on V2O3(0001)/Au(111) surfaces

et al. 2007

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“…The adsorption geometry for CO was determined from the ARUPS and NEXAFS measurements, and confirmed via ab initio calculations [273,274,276]. Upon saturation of the surface with O 2 , CO is not adsorbed, indicating that CO adsorbs on Cr-terminated sites.…”

Section: Mo Momentioning

confidence: 80%

“…Starting from this structure, photodesorption studies of CO resolving the translational and internal degrees of freedom of the desorbing molecules including the orientation of the rotational axis have been undertaken [271][272][273][274][275][276][277][278]. Depending on rotational excitation, cartwheeling as well as helicoptering molecules are desorbed.…”

Section: Mo Momentioning

confidence: 99%

Ultrathin Oxide Films

Freund

Goodman

2008

Handbook of Heterogeneous Catalysis

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The sections in this article are Introduction Magnesium Oxide Mg O (100)/ Mo (100) Mg O (100)/ Ag (100) Mg O (111)/ Mo (110) Nickel Oxide Ni O (100)/ Ni (100), Mo (100) Ni O (111)/ Ni (111) Alumina Alumina/ Ni Al (110) Alumina/ Ni 3 Al (111) Al 2 O 3 (111)/ Ta (110) Al 2 O 3 (111)/ Mo (110) and Cu / Al 2 O 3 (111)/ Mo (110) Silica Si O 2 / Mo (110) Si O 2 / Mo (211) Cu / Si O 2 / Mo (110) Pd / Si O 2 / Mo (110) Au / Si O 2 / Mo (211) and Au / Ti O 2 / Si O 2 / Mo (211) Titania Ti x O y / Mo (100), Mo (110), Pt (111), Ni (110), W (100) Au / Ti O x / Mo (211) Chromia Cr 2 O 3 (111)/ Cr (11O) Vanadia Vanadium Sesquioxide Iron oxides Fe O / Pt (111), Fe 2 O 3 (0001)/ Pt (111), Fe 3 O 4 (001)/ Pt (111) Pd , Au on Iron Oxides Niobia Molybdenum Oxide Ceria Binary Oxides Ni O / Mg O , Ni O / Ca O , Mg O / Ni O , Ca O / Ni O / Mo (100) Conclusions Acknowledgments

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“…A Cr 2 O 6 6--cluster embedded in an extended point charge field (PCF) was used to model the Cr 2 O 3 (0001) surface. 63 The PCF accounts for the long-range electrostatic potential above the surface and consists of charges +3 and -2, representing the bulk Cr and O ions, respectively. For Cr and O ions at the surface, a reduced ionicity was obtained, and the point charges were chosen to match the formal charges of +2.1 and -1.7 obtained by a Mulliken population analysis.…”

Section: Co/cr 2 O 3 (0001): Electronic Ground State Pesmentioning

confidence: 99%

Laser‐induced desorption of small molecules from oxide surfaces: A first‐principles study

Klüner¹

2005

Israel Journal of Chemistry

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Recent efforts in the theoretical simulation of laser-induced desorption of small molecules from surfaces are summarized. As a representative example, photodesorption of CO molecules from a Cr2O3(0001) surface is investigated since detailed quantum state resolved experimental results are available for this system. In particular, vectorial properties such as the alignment of the desorbing species are considered. Furthermore, the influence of surface temperature as a control parameter is investigated, and lateral velocity distributions are calculated and compared with experimental results. All simulations presented in the present study are based on ab initio potential energy surfaces (PESs) for the electronic ground state as well as electronically excited states involved in the desorption process. These PESs provide the prerequisite for extensive high-dimensional quantum mechanical simulations of the dynamics of nuclear motion based on a stochastic wave packet scheme. These wave packet calculations allow for a detailed microscopic understanding of experimental results and provide a perspective for future experiments

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Adsorption of CO on Cr2O3(0001)

Cited by 42 publications

References 48 publications

Molecular adsorption on V2O3(0001)/Au(111) surfaces

Molecular adsorption on V2O3(0001)/Au(111) surfaces

Ultrathin Oxide Films

Laser‐induced desorption of small molecules from oxide surfaces: A first‐principles study

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