It is well known that the addition of Ag into Pd can promote the selectivity of acetylene hydrogenation to ethylene, and early theoretical studies focus on ideal single crystal model catalysts, so it is worth studying relatively realistic catalyst models, such as metal oxide supported PdAg systems. In this work, the reaction mechanisms for acetylene selective hydrogenation on the anatase TiO2(1...

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...

A comprehensive study of acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means of calculations based on periodic density functional theory, using the Perdew-Burke-Ernzerhof exchange-correlation functional. It was found that the bonding of acetylene was significantly affected by the electronic and structural properties of the carbide surfaces. The adsorbate ...

Recently, it has been demonstrated that intermetallic compounds composed of Pd and Ga or Co and Al provide excellent selectivity for the hydrogenation of acetylene to ethylene. Motivated by experimental works on GaPd catalysts, we have performed a detailed ab initio study of acetylene hydrogenation by the pseudo 5-fold (120) surface of the isostructural and isoelectronic AlPd compound crystalli...

The modeling, simulation, and dynamic optimization of an industrial reaction system for acetylene hydrogenation are discussed in the present work. The process consists of three adiabatic fixed-bed reactors, in series, with interstage cooling. These reactors are located after the compression and the caustic scrubbing sections of an ethylene plant, characterizing a front-end system; in contrast t...

The removal of acetylene from ethylene/acetylene mixtures containing 1% acetylene is a technologically very important, but highly challenging task. Current removal approaches include the partial hydrogenation over a noble metal catalyst and the solvent extraction of cracked olefins, both of which are cost and energy consumptive. Here we report a microporous metal-organic framework in which the ...

The effect of impregnation sequence on the formation of Pt/Ni bimetallic nanoparticles supported on g-Al2O3 was investigated for catalysts with Pt/Ni atomic ratios of 3/1 and 1/1. These bimetallic catalysts were prepared with a fixed Pt loading (5 wt.%) by incipient impregnation of one metal precursor and calcination, followed by the impregnation of the second metal precursor and a second calci...

Pd-Ag shell catalysts impregnated with two different ionic liquids show considerable improvements both in ethylene selectivity and reduced ethane formation in the selective hydrogenation of acetylene under tail-end conditions.

Little attention has been given to the use of ruthenium and osmium as catalysts for vapour-phase reactions. This paper shows that both these metals when supported on alumina possess signijcant activity for the hydrogenation of unsaturated hydrocarbons. In the hydrogenation of butene, butadiene and acetylene their activity is comparable with that shown by the other platinum group metals, althoug...