Aryl-Surface Bonding: A Density Functional Theory (DFT) Simulation Approach

2012 ◽  
pp. 37-52 ◽  
Author(s):  
Nan Shao ◽  
Sheng Dai ◽  
De-en Jiang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Simulation Approach ◽  
Functional Theory ◽  
Dft Simulation ◽  
Surface Bonding

scholarly journals Zirconocene-Catalyzed Dimerization of α-Olefins: DFT Modeling of the Zr-Al Binuclear Reaction Mechanism

Molecules ◽  
2019 ◽  
Vol 24 (19) ◽  
pp. 3565 ◽  
Author(s):  
Ilya Nifant’ev ◽  
Alexander Vinogradov ◽  
Alexey Vinogradov ◽  
Stanislav Karchevsky ◽  
Pavel Ivchenko
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Effective Agent ◽  
Functional Theory ◽  
Dft Simulation ◽  
Dft Modeling ◽  
Dft Simulations

Zirconocene-mediated selective dimerization of α-olefins usually occurs when precatalyst (η5-C5H5)2ZrCl2 is activated by minimal excess of methylalumoxane (MAO). In this paper, we present the results of density functional theory (DFT) simulation of the initiation, propagation, and termination stages of dimerization and oligomerization of propylene within the framework of Zr-Al binuclear mechanism at M-06x/DGDZVP level of theory. The results of the analysis of the reaction profiles allow to explain experimental facts such as oligomerization of α-olefins at high MAO/(η5-C5H5)2ZrCl2 ratios and increase of the selectivity of dimerization in the presence of R2AlCl. The results of DFT simulations confirm the crucial role of the presence of chloride in the selectivity of dimerization. The molecular hydrogen was found in silico and proven experimentally as an effective agent that increases the rate and selectivity of dimerization.

DFT Simulation of Copper Activation of Pyrite Surface

2014 ◽  
Vol 1010-1012 ◽  
pp. 1577-1580
Author(s):  
Ming Xiao Wang ◽  
Yu Qiong Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Positive Charge ◽  
Dft Method ◽  
Activation Mechanism ◽  
Pyrite Surface ◽  
Functional Theory ◽  
Dft Simulation ◽  
Orbital Forming ◽  
Positively Charged

The copper activation mechanism of pyrite surface was simulated by density functional theory (DFT) method. It is shown that copper (Cu) can easily adsorb on pyrite surface, which causes the flotation of pyrite. The adsorbed Cu 3d orbital interacts with surface S 3p orbital forming covalent Cu-S bond. The charge of sulfur dimer increases and the adsorbed Cu is positively charged while the positive charge of surface Fe atom decreased, resulting in the surface capturing electrons from Cu.

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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