Theoretical Analysis of Methane Decomposition at the Ni(100) Surface Full article
Journal |
Kinetics and Catalysis
ISSN: 0023-1584 , E-ISSN: 1608-3210 |
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Output data | Year: 1994, Volume: 35, Number: 2, Pages: 202-207 Pages count : 6 | ||
Tags | ACTIVATED DISSOCIATIVE CHEMISORPTION; METAL-SURFACES; PRESSURE GAP; CH4; Ni(111); NICKEL; ENERGY; ADSORPTION; FRAGMENTS; CATALYSIS | ||
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Abstract:
The potential energy profile for methane dissociative adsorption at the Ni(100) surface is calculated using the ab initio Hartree-Fock method. The stationary points are determined, which correspond to the methane molecular adsorption, transition state (activated complex), and reaction products in the reaction path of the methane decomposition into CH(3)(*) и H(*). From the analysis of calculated results, it follows that the adsorption state of molecular methane depends on the electron-acceptor properties of the nickel surface, whereas the electron-donor properties of the surface are essential for the dissociative adsorption. The gain in energy due to the dissociative adsorption from the gas phase and the potential barrier for this channel of the reaction are estimated at 88 and 54 kJ/mol, respectively. Modem concepts of the mechanism of methane decomposition at metal surfaces are briefly discussed.
Cite:
Avdeev V.I.
, Zhidomirov G.M.
Theoretical Analysis of Methane Decomposition at the Ni(100) Surface
Kinetics and Catalysis. 1994. V.35. N2. P.202-207. WOS РИНЦ
Theoretical Analysis of Methane Decomposition at the Ni(100) Surface
Kinetics and Catalysis. 1994. V.35. N2. P.202-207. WOS РИНЦ
Original:
Авдеев В.И.
, Жидомиров Г.М.
Теоретический анализ реакции разложения метана на поверхности Ni(100)
Кинетика и катализ. 1994. Т.35. №2. С.225-231. РИНЦ
Теоретический анализ реакции разложения метана на поверхности Ni(100)
Кинетика и катализ. 1994. Т.35. №2. С.225-231. РИНЦ
Dates:
Submitted: | Feb 11, 1993 |
Identifiers:
Web of science | WOS:A1994NN78600009 |
Elibrary | 29284350 |