Density functional theory studies of acetylene hydrogenation on clean, vinylidene- and ethylidyne-covered Pt(111) surfaces

2004 ◽  
Vol 218 (2) ◽  
pp. 217-227 ◽  
Author(s):  
Simon G Podkolzin ◽  
Rafael Alcalá ◽  
James A Dumesic
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Acetylene Hydrogenation

The reaction mechanism and selectivity of acetylene hydrogenation over Ni–Ga intermetallic compound catalysts: a density functional theory study

2018 ◽  
Vol 47 (12) ◽  
pp. 4198-4208 ◽  
Author(s):  
De-Ming Rao ◽  
Shi-Tong Zhang ◽  
Chang-Ming Li ◽  
Yu-Di Chen ◽  
Min Pu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Intermetallic Compound ◽  
Density Functional ◽  
High Selectivity ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrogenation

A Ga-rich NiGa(111) surface significantly reduces the adsorption strength of acetylene and ethylene, and shows high selectivity to ethylene for acetylene semihydrogenation.

Theoretical study on the reaction mechanism and selectivity of acetylene semi-hydrogenation on Ni–Sn intermetallic catalysts

2019 ◽  
Vol 21 (3) ◽  
pp. 1384-1392 ◽  
Author(s):  
De-Ming Rao ◽  
Tao Sun ◽  
Yu-Sen Yang ◽  
Pan Yin ◽  
Min Pu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrogenation ◽  
Ethylene Selectivity ◽  
Geometric Effects

A density functional theory study has been carried out to investigate the mechanism of acetylene hydrogenation on six surfaces of Ni–Sn IMCs, and the geometric effects towards ethylene selectivity was revealed.

Effect of point defects on acetylene hydrogenation reaction over Ni(111) surface: a density functional theory study

2021 ◽  
Author(s):  
Pan Yin ◽  
Yao Jie ◽  
Xiao-Jie Zhao ◽  
Yu-Liang Feng ◽  
Tao Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Point Defects ◽  
Density Functional ◽  
Hydrogenation Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrogenation

Density functional theory (DFT) calculations are carried out to investigate the effect of point defects on acetylene hydrogenation reaction over Ni(111) surface with three different defect concentrations (DC = 0.0500, 0.0625, and 0.0833), compared with the perfect Ni(111) surface.

Construction of Frustrated Lewis Pairs on Carbon Nitride Nanosheet for Catalytic Hydrogenation of Acetylene

2021 ◽  
Author(s):  
Qiang Wan ◽  
Juan Li ◽  
Rong Jiang ◽  
Sen Lin
Keyword(s):  
Density Functional Theory ◽  
Catalytic Hydrogenation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Acetylene Hydrogenation ◽  
Lewis Pairs

Here, we study the Al or B atom doped carbon nitride (g-C3N4 and C2N) as catalysts for H2 activation and acetylene hydrogenation by density functional theory calculations. The Al or...

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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