DFT study of selective hydrogenation of acetylene to ethylene on Pd doping Ag nanoclusters

2016 ◽  
Vol 386 ◽  
pp. 125-137 ◽  
Author(s):  
D. Liu
Keyword(s):  
Selective Hydrogenation ◽  
Dft Study ◽  
Selective Hydrogenation Of Acetylene ◽  
Pd Doping ◽  
Ag Nanoclusters

A carbonized cobalt catalyst supported by acid-activated clay for the selective hydrogenation of acetylene

2021 ◽  
Author(s):  
Aizat Aitugan ◽  
Sandugash Tanirbergenova ◽  
Yerbol Tileuberdi ◽  
Onuralp Yucel ◽  
Dildara Tugelbayeva ◽  
...  
Keyword(s):  
Selective Hydrogenation ◽  
Cobalt Catalyst ◽  
Selective Hydrogenation Of Acetylene ◽  
Acid Activated Clay

Variability of particle configurations achievable by 2-nozzle flame syntheses of the Au-Pd-TiO2 system and their catalytic behaviors in the selective hydrogenation of acetylene

2018 ◽  
Vol 549 ◽  
pp. 1-7 ◽  
Author(s):  
Boontida Pongthawornsakun ◽  
Okorn Mekasuwandumrong ◽  
Francisco J.Cadete Santos Aires ◽  
Robert Büchel ◽  
Alfons Baiker ◽  
...  
Keyword(s):  
Selective Hydrogenation ◽  
Selective Hydrogenation Of Acetylene

scholarly journals A study concerning the pretreatment of CNTs and its influence on the performance of NIB/CNTs amorphous catalyst

2006 ◽  
Vol 71 (11) ◽  
pp. 1153-1160 ◽  
Author(s):  
Chang Hu-Yuan ◽  
Feng Li ◽  
Li. Hua ◽  
Bin Zhang
Keyword(s):  
Selective Hydrogenation ◽  
Inductively Coupled Plasma ◽  
Acid Treatment ◽  
Chemical Reduction ◽  
X Ray Diffraction ◽  
Chemical Reduction Method ◽  
X Ray ◽  
Inductively Coupled ◽  
Selective Hydrogenation Of Acetylene ◽  
Transmission Electron

As prepared carbon nanotubes were pretreated with nitric acid (CNTs-HNO3) or ammonia (CNTs-NH3). Fourier transform infrared spectroscopy (FTIR) measurements showed that the surface of the nanotubes was functionalized with carboxylic and hydroxyl functional groups after the acid treatment and that basic groups containing nitrogen, such as N-H and C-N, were introduced to the surface of the nanotubes after the ammonia treatment. X-Ray diffraction analysis implied that the nickel residue in the CNTs was effectively removed by acid treatment. However, the nickel residue was only partially eliminated by ammonia pretreatment. NiB amorphous catalysts supported on CNTs-HNO3 and CNTs-NH3 were prepared by the impregnation-chemical reduction method and characterized by transmission electron microscopy (TEM), as well as inductively coupled plasma (ICP) spectroscopy and studied in the selective hydrogenation of acetylene. TEM measurements showed that a high density NiB particles of about 9 nm were homogeneously dispersed on the CNTs-NH3. However, NiB particles (13-23 nm)with amean size of 16 nm were scattered on the CNTs-HNO3.As a result, the activity and selectivity of NiB/CNTs-NH3 were higher than those of NiB/CNTs-HNO3 in the selective hydrogenation of acetylene.

scholarly journals Selective Hydrogenation of Acetylene Catalysed by a B12N12 Cluster Doped with a Single Nickel Atom: A DFT Study

Catalysts ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 115 ◽  
Author(s):  
Yun Wang ◽  
Lihua Kang
Keyword(s):  
Selective Hydrogenation ◽  
Density Functional ◽  
Reaction Path ◽  
Nickel Atom ◽  
Single Atom ◽  
Functional Theory ◽  
Acetylene Hydrogenation ◽  
Selective Hydrogenation Of Acetylene ◽  
New Type ◽  
Catalytic Performances

To obtain a catalyst based on a non-precious metal that can replace traditional palladium-based selective catalysts of acetylene hydrogenation, the catalytic performances of two different configurations of a B12N12 cluster doped with a single nickel atom were studied by a density functional theory computational approach. After analysing the effect that the adsorption of reactants onto the clusters has on the reaction path, we determined the lowest energy path for the acetylene double hydrogenation. Comparing the acetylene hydrogenation activities and ethylene product selectivities of the B11N12Ni and B12N11Ni clusters, which have different doping sites, we determined the activities of these two catalysts to be similar to each other; however, the B11N12Ni cluster was calculated to have higher selectivity for ethylene as a product. This difference may be related to the moderate adsorption of hydrogen and acetylene on the B11N12Ni cluster. As a new type of nickel-based single-atom catalyst, B11N12Ni clusters may have research value in the selective hydrogenation of acetylene.

Sign in / Sign up

Export Citation Format

Share Document