Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface

SURFACE SCIENCE

卷:604

Article

Pistonesi, C.¹  Juan, A.¹  Farkas, A. P.²  Solymosi, F.² 

[1] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[2] Univ Szeged, Hungarian Acad Sci, Chem Res Ctr, React Kinet Res Grp, H-6701 Szeged, Hungary

关键词: Carbides;    Molybdenum;    Density functional calculations;    Alcohol;    Alkali metals;    EELS;   

DOI  :  10.1016/j.susc.2010.02.020

来源: Elsevier

【 摘 要 】

We have studied the effect of K on the adsorption of methanol on the beta-Mo2C(001) surface and compared our experimental data with theoretical calculations. We have also performed high resolution electron energy loss spectroscopy (HREELS) (LK, ELS3000). For calculations we used the density functional theory under the VASP implementation. The most favorable sites for methanol adsorption are on top of a Mo atom in the clean surface and on top of a K atom in the pre-dosed surface. The changes in the work function fit our model as the surface withdraws charge from the adsorbate. The changes in the computed vibrational frequencies also agree with the HREELS results at very low coverage. The C-O bond distance increases while the O-H bond decreases making a C-O bond breakage a possibility on K covered surfaces. (C) 2010 Elsevier B.V. All rights reserved.

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