DFT investigations for the catalytic reaction mechanism of methane combustion occurring on Pd(ii)/Al-MCM-41
نویسندگان
چکیده
منابع مشابه
Catalytic Combustion of Methane
Catalytic combustion is an environmentally benign technology which has recently reached the stage of commercialization. Palladium is the catalyst of choice when considering gas turbines fuelled with natural gas because of its superior activity for methane oxidation. Several fundamental issues are still open and their understanding would result in an improvement of the technology. Hence, the wor...
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Density functional theory (DFT) calculations have been used to investigate the oxidative carbonylation of methanol on Pd(II)/β zeolite. Activation energies for all the elementary steps involved in the commonly accepted mechanism, including the formation of dimethyl carbonate, methyl formate and dimethoxymethane, are presented. Upon conducting the calculations, we identify that the Pd(2+) cation...
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Introduction Diesel soot elimination is a very difficult problem. The catalytic filters seems to be one of the technological alternatives in order to trap and burn the soot, at the exhaust gas temperature. In order to advance in a rational catalyst design, the reaction mechanism must be understood. In spite of this need, and even though there are many papers in the field, detailed studies regar...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2018
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c8cp04178d