The key role of adsorbate-catalyst interactions into catalytic activity of [CTA+]-Si-MCM-41 from electron density analysis

2021 ◽  
Vol 504 ◽  
pp. 111472
Author(s):  
Clara Iris Aymará Alegre ◽  
Bárbara Bulhões Cazula ◽  
Helton José Alves ◽  
María Fernanda Zalazar ◽  
Nélida M. Peruchena
Keyword(s):  
Catalytic Activity ◽  
Electron Density ◽  
Density Analysis ◽  
Electron Density Analysis ◽  
Mcm 41

Theoretical Investigation on Structures and Stabilities of CuXenZ (n = 1 - 3, Z = - 1, 0, +1) Clusters

2010 ◽  
Vol 63 (3) ◽  
pp. 474 ◽  
Author(s):  
Li Xinying ◽  
Wu Senfeng ◽  
Zhou Chengfang ◽  
Zhao Yongfang
Keyword(s):  
Electron Density ◽  
Theoretical Investigation ◽  
Natural Bond Orbital ◽  
Theoretical Level ◽  
Orbital Population ◽  
Density Analysis ◽  
Electron Density Analysis ◽  
Cluster Series

The structures and stabilities of CuXe n Z (n = 1–3, Z = –1, 0, +1) cluster series at the CCSD(T) theoretical level have been investigated. Herein, it is shown that the cations are more stable and have more compact geometries than the anions and neutrals. The role of the interaction is explained using the natural bond orbital, population, and electron density analysis.

scholarly journals Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

2021 ◽  
Vol 9 ◽  
Author(s):  
Prasenjit Das ◽  
Pratim Kumar Chattaraj
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Small Molecules ◽  
Electron Density ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Electron Localization ◽  
Functional Theory ◽  
Density Analysis ◽  
Electron Density Analysis

Density functional theory (DFT) based computation is performed on the endohedrally encapsulated Li3 cluster inside the B40 and C60 cages namely, Li3@B40 and Li3@C60. For both these systems, the Li-Li bond lengths are shorter than that in the free Li3 cluster. Due to confinement, the Li-Li vibrational frequencies increase in both the systems as compared to that in the free Li3 cluster. Thermodynamically, the formation of these two systems is spontaneous in nature as predicted by the negative values of Gibbs’ free energy changes (ΔG). For both the systems one non-nuclear attractor (NNA) is present on the middle of the Li3 cluster which is predicted and confirmed by the electron density analysis. The NNA population and the percentage localization of electron density at the NNA of the Li3@C60 system are higher than that in the Li3@B40 system. At the NNA the values of the Laplacian of electron density are negative and an electron localization function basin is present at the center of the Li3 cluster for localized electrons. Both systems show large values of nonlinear optical properties (NLO). Both the Li3 encapsulated endohedral systems behave as electrides. Electrides have low work function and hence have a great potential in catalytic activity toward the activation of small molecules (such as CO2, N2). Even some electrides have greater catalytic activity than some well-studied metal-loaded catalysts. As the systems under study behave as electrides, they have the power to show catalytic activity and can be used in catalyzing the activation of small molecules.

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