Theoretical study of the interaction between molecular hydrogen and [MC60]+ complexes

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 27447-27451 ◽  
Author(s):  
Maitreyi Robledo ◽  
Sergio Díaz-Tendero ◽  
Fernando Martín ◽  
Manuel Alcamí
Keyword(s):  
Density Functional Theory ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
Positively Charged

In this work we present a density functional theory study of the interaction between a positively charged exohedral metallofullerene and several hydrogen molecules.

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.

A Density Functional Theory Study of the Catalytic role of Ti atoms in Reversible Hydrogen Storage in the Complex Metal Hydride, NaAlH4

2005 ◽  
Vol 884 ◽  
Author(s):  
Santanu Chaudhuri ◽  
James T Muckerman
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
First Principles Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Catalytic Role ◽  
Present Part

AbstractPresence of ∼2-4 % Ti is critical for reversible hydrogenation/rehydrogenation in NaAlH4. We have investigated the probable catalytic role of Ti in this complex multi-step process. The present part of our study concentrates on the rehydrogenation reaction, i.e., the reverse reaction that forms NaAlH4 from its constituent binary hydrides. First principles calculations using density functional theory (DFT) show that a particular arrangement of Ti atoms on the surface of Al metal promotes the chemisorption of molecular hydrogen. We also present comparisons with existing experimental data (EXAFS and TEM) to support the existence of such an arrangement on the surface.

Theoretical Study of Hydrated Copper(II) Interactions with Guanine:  A Computational Density Functional Theory Study

2008 ◽  
Vol 112 (2) ◽  
pp. 256-267 ◽  
Author(s):  
Matěj Pavelka ◽  
Manoj K. Shukla ◽  
Jerzy Leszczynski ◽  
Jaroslav V. Burda
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Density-Functional Theory Study of Hydrogen Induced Platelets in Silicon

2011 ◽  
Vol 1370 ◽  
Author(s):  
Liviu Bîlteanu ◽  
Jean-Paul Crocombette
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Stable Configuration ◽  
Density Functional Theory Study ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
The One ◽  
Infinite Planar

ABSTRACTIn this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the relaxed platelet structures and the comparison of their energy with the one of hydrogen molecules dissolved in silicon we were able to evidence several features. A planar arrangement of hydrogen atoms inserted in the middle of Si-Si bonds proves unstable and Si bonds must be broken for the platelet to be stable. In the (100) plane the most stable configuration is the one with two Si-H bonds (a so-called SiH2 structure). It is possible to generate SiH3 structures which are more stable than hydrogen dissolved in Si bulk but less than SiH2 structures but SiH1 or SiH4 sometimes observed in experiments prove unstable.

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