Mechanistic Study of 1,3-Butadiene Formation in Acetylene Hydrogenation over the Pd-Based Catalysts Using Density Functional Calculations
نویسندگان
چکیده
منابع مشابه
The reaction mechanism and selectivity of acetylene hydrogenation over Ni-Ga intermetallic compound catalysts: a density functional theory study.
Intermetallic compounds (IMCs) have shown excellent catalytic performance toward the selective hydrogenation of acetylene, but the theoretical understanding on this reaction over Ni-based IMCs is rather limited. In this work, the adsorptions of the C2 species, Bader charge, projected density of states (PDOS) and the reaction pathways were calculated by the density functional theory (DFT) method...
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1-butyl-3-methyl imidazolinium hydroxide ionic liquid (BMIm[OH]) is loaded on commercial low surface area Pd-Ag/α-Al2O3 solid catalyst to enhance higher selectivity of acetylene partial hydrogenation. Different experimental techniques such as atomic absorption spectroscopy, surface area measurement and gas chromatography have been utilized to characterize chemical, structural and catalytic pro...
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A novel TiO2 supported core-shell (Pd@Ag) bimetallic catalyst was fabricated via the sequential photodeposition method. The Ag shell effectively blocks the high coordination sites on the Pd core, and therefore pronouncedly enhances the ethylene selectivity for the catalytic hydrogenation of acetylene in excess ethylene.
متن کاملFrom Pd nanoparticles to single crystals: 1,3-butadiene hydrogenation on well-defined model catalysts.
Although 1,3-butadiene hydrogenation is known to be a structure-sensitive reaction, correlation of the catalytic activity with the exact Pd particle surface structure shows that the reaction is in fact particle size independent.
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Adsorption and co-adsorption of ethylene, acetylene and hydrogen on Pd-Ag particles, supported on thin alumina films, have been studied by temperature programmed desorption (TPD). The TPD results show that adding of Ag to Pd suppresses overall hydrogenat ion activity but increases selectivity towards ethylene, i.e. similar to that observed on real catalysts. The results are rationalized on the ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2014
ISSN: 1932-7447,1932-7455
DOI: 10.1021/jp408807c