ADSORPTION OF AN NH3 MOLECULE ON Cr(111) SURFACE BY QCMP 116 PROGRAM
Charles Banon(1*)
(1) Department of Chemistry, University of Bengkulu, Jl. WR. Supratman Kandang Limun Bengkulu; Postgraduate Student of Chemistry Department, Faculty of Mathematic and Natural Sciences, Universitas Gadjah Mada
(*) Corresponding Author
Abstract
Interactions of an NH3 molecule on chromium (111) surface consists of 20 atoms with three layers has been studied by QCMP 116 (Calzaferri) program, run on IBM PC compatible (Pentium III, 660 MHz). An oncoming NH3 (with the planar molecular plane parallel or perpendicular to surface), at many positions, was optimized three dimensionally by that program. Observing the binding energy of an NH3 on surface (BE (NH3)) and inter atomic distances at the optimized conditions. It's showed that: an oncoming NH3 molecule, with molecular plane parallel to the surface, N atom was oriented to atoms of the first and third layer. One of its NH bond was parallel to the Cr-Cr bond were chemisorbed molecularly with BE(NH3) in range of 0.9797-1.3421 eV/molecule. On the second layer was chemisorbed atomically. However, an oncoming NH3 with molecular plane perpendicular to the surface (with N atom and one of its N-H bond perpendicular to Cr atom) was adsorbed physically with BE(NH3) in a range of 0.4903-0.5614 eV/molecule.
Keywords
Full Text:
Full Text PdfReferences
[1] Norskov, J.K., and Stoltze, P., 1987, Surf. Sci., 189/190, 91-105.
[2] Gates, B.C., 1992, Catalytic Chemistry, Willey Series in Chemical Engineering, John Willey & Sons, Inc., New York, 362-365
[3] Dowben, P.A., Ruppender, H.J., and Grunze, M., 1991, Surf. Sci. Lett., 254, 482-486.
[4] Kusuma, T.S., 2001, Adsorpsi gas N2 pada Fe(111), Cr(111), dan Fe/Cr(111) menurut metoda Calzaferri. On Symposium BKS-PTN west Indonesian area, at Lampung.
[5] Calzaferri, G., and Brandle, M., 1992, QCPE, Program No. QCMP 116, Indiana University, Bloomington, Indiana.
[6] Unpublished results: Kusuma, T. S., 2001, Revisi Parameter Atom Fe, Cr dan H.
[7] Efendy, W., 2003, Mempelajari Adsorpsi Molekul NH3 pada Permukaan Fe(111) Menggunakan Program Calzaferri, Skripsi Sarjana Kimia, Universitas Andalas.
DOI: https://doi.org/10.22146/ijc.21487
Article Metrics
Abstract views : 1720 | views : 1139Copyright (c) 2010 Indonesian Journal of Chemistry
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
Indonesian Journal of Chemistry (ISSN 1411-9420 /e-ISSN 2460-1578) - Chemistry Department, Universitas Gadjah Mada, Indonesia.
View The Statistics of Indones. J. Chem.