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6 results for “Acetylene hydrogenation”
Acetylene Semi-Hydrogenation on Intermetallic NiIn Catalysts: Ni Ensemble and Acetylene Coverage Effects from a Theoretical Analysis
<p>The dataset contains:</p> <p>Structures of C2H2 hydrogenation and oligomerization reaction intermediates and products of low coverage model of Ni (111), Ni3In (111), NiIn (001), and Ni2In3 (110): C2H2, C2H3, C2H4, C2H5, C2H6, C4H5, C4H6, H. </p> <p>Structures of high coverage model of Ni (111), Ni3In (111), NiIn (001), and Ni2In3 (110). Including C2H2 and hydrogen co-adsorption structures of NiIn. </p> <p>Microkintic model input values of reaction constants for low coverage simulations of hydrogenation and oligomerization reactions. </p> <p>Microkintic model input values of reaction constants for high coverage simulations of hydrogenation and oligomerization reactions. </p> <p> </p> <p> </p>
Functionalized ionic liquid coatings in the Pd-catalyzed selective hydrogenation of acetylene in ethylene-rich feeds
<p>Raw data and python script as well as instructions for data evaluation</p>
Data from: Pd/MCM-41 catalyst for acetylene hydrogenation to ethylene
This study aims to produce ethylene using the calcium carbide route, acetylene from calcium carbide and then selective hydrogenation of the high-concentration acetylene to ethylene. A series of catalysts with different supports, such as Al2O3, SiO2 and MCM-41, were prepared using the ethylene glycol reduction method and their catalytic properties for high-concentration acetylene hydrogenation of calcium carbide to ethylene were studied by transmission electron microscopy, X-ray powder diffraction and thermogravimetry, among others. The results show that the small particle size and uniform dispersion of Pd particles in the Pd/MCM-41 catalyst produced the highest ethylene yield of 62.09%. Then the conditions for the basic reaction, such as reaction temperature and space velocity, were optimized using MCM-41 as a support. The yield of ethylene after condition optimization was as high as 82.87%, while the loading of Pd was 0.1.
Data from: BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study
The mechanisms of selective hydrogenation of acetylene to ethylene on B11N12Pd single-atom catalyst (SAC) was investigated through the density functional theory by using 6-31++G basis set. We studied the adsorption characteristics of H2 and C2H2, and simulated the reaction mechanism. We have discovered that H2 absolutely dissociative chemisorption on single atom Pd and formed the B11N12Pd(2H) dihydride complex and then proceed the hydrogenation reaction with C2H2. The hydrogenation reaction of acetylene onto the B11N12Pd complies with the Horiuti-Polanyi mechanism, and the energy barrier as low as 26.55 kcal mol-1. The low desorption energy of ethylene, high ethylene hydrogenation activation energy can ensure the B11N12Pd SAC has high selectivity. Meanwhile it also has a higher selectivity than many bimetallic alloy single-atom catalyst.
Data from: BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study
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Data from: Pd/MCM-41 catalyst for acetylene hydrogenation to ethylene
Open the record for dataset details and reuse information.
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