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CO2 Reforming of CH4 on Ni(111): A Density Functional Theory Calculation

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CO2 reforming of CH4 on Ni(111) was investigated by using density functional theory. On the basis of
thermodynamic analyses, the first step is CH4 sequential dissociation into surface CH (CH4 f CH3 f
CH2 f CH) and hydrogen, and CO2 dissociation into surface CO and O (CO2 f CO + O). The second step
is CH oxygenation into CHO (CH + O f CHO), which is more favored than dissociation into C and hydrogen
(CH f C + H). The third step is the dissociation of CHO into surface CO and H (CHO f CO + H). This
can explain the enhanced selectivity toward the formation of CO and H2 on Ni catalysts. It is found that
surface carbon formation by the Bouduard back reaction (2CO ) C(ads) + CO2) is more favored than by CH4
sequential dehydrogenation. The major problem of CO2 reforming of CH4 is the very strong CO adsorption
on Ni(111), which results in the accumulation of CO on the surface and hinders the subsequent reactions and
promotes carbon deposition. Therefore, promoting CO desorption should maintain the reactivity and stability
of Ni catalysts. The computed energy barriers of the most favorable elementary reaction identify the CH4
activation into CH3 and H as the rate-determining step of CO2 reforming of CH4 on Ni(111), in agreement
with the isotopic experimental results.

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Informasi Detail

Judul Seri

J. Phys. Chem.

No. Panggil

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Penerbit

New York : American Chemical Society., 2006

Deskripsi Fisik

J. Phys. Chem. B 2006, 110, 9976-9983

Bahasa

English

ISBN/ISSN

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Klasifikasi

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Tipe Isi

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Tipe Media

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Tipe Pembawa

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Edisi

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Subjek

KIMIA

Info Detail Spesifik

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Pernyataan Tanggungjawab

agus

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