Quantitative analysis porous structure of activated carbon with classical density functional theory

Adsorption ◽  
2017 ◽  
Vol 23 (7-8) ◽  
pp. 1023-1031 ◽  
Author(s):  
Guodong Wang ◽  
Jianchun Jiang
Keyword(s):  
Density Functional Theory ◽  
Activated Carbon ◽  
Quantitative Analysis ◽  
Porous Structure ◽  
Density Functional ◽  
Functional Theory

scholarly journals An Evaluation of the Impact of the Amount of Potassium Hydroxide on the Porous Structure Development of Activated Carbons

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 2045
Author(s):  
Mirosław Kwiatkowski ◽  
Elżbieta Broniek ◽  
Vanessa Fierro ◽  
Alain Celzard
Keyword(s):  
Density Functional Theory ◽  
Porous Structure ◽  
Potassium Hydroxide ◽  
Density Functional ◽  
Activated Carbons ◽  
Chemical Activation ◽  
Appropriate Technology ◽  
Functional Theory ◽  
Homogeneous Surface ◽  
The Impact

This paper presents the results of an evaluation of the impact of the amount of potassium hydroxide on the obtained porous structure of the activated carbons derived from the shells of pistachios, hazelnuts, and pecans by carbonization and subsequent chemical activation with potassium hydroxide by different adsorption methods: Brunauer–Emmett–Teller, Dubinin–Raduskevich, the new numerical clustering-based adsorption analysis, Quenched Solid Density Functional Theory, and 2D-Non-linear Density Functional Theory for Heterogeneous Surfaces, applied to nitrogen adsorption isotherms at −196 °C. Based on the conducted research, a significant potential for the production of activated carbons from waste materials, such as nut shells, has been demonstrated. All the activated carbons obtained in the present study at the activator/char mass ratio R = 4 exhibited the most developed porous structure, and thus very good adsorption properties. However, activated carbons obtained from pecan shells deserve special attention, as they were characterized by the most homogeneous surface among all the samples analyzed, i.e., by a very desirable feature in most adsorption processes. The paper demonstrates the necessity of using different methods to analyze the porous structure of activated carbons in order to obtain a complete picture of the studied texture. This is because only a full spectrum of information allows for correctly selecting the appropriate technology and conditions for the production of activated carbons dedicated to specific industrial applications. As shown in this work, relying only on the simplest methods of adsorption isotherm analysis can lead to erroneous conclusions due to lack of complete information on the analyzed porous structure. This work thus also explains how and why the usual characterizations of the porous structure of activated carbons derived from lignocellulosic biomass should not be taken at face value. On the contrary, it is advisable to cross reference several models to get a precise idea of the adsorbent properties of these materials, and therefore to propose the most suitable production technology, as well as the conditions of the preparation process.

Quantitative Analysis of Intermolecular Interactions in 3‐Cyano‐2‐Pyridones: Evaluation through Single Crystal X‐ray Diffraction and Density Functional Theory

2018 ◽  
Vol 3 (21) ◽  
pp. 5864-5873
Author(s):  
Sunil K. Rai ◽  
Tomasz Sierański ◽  
Shaziya Khanam ◽  
Krishnan Ravi Kumar ◽  
Balasubramanian Sridhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantitative Analysis ◽  
Single Crystal ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

Origin of stereoselectivity and multidimensional quantitative analysis of ligand effects on yttrium-catalysed polymerization of 2-vinylpyridine

2019 ◽  
Vol 9 (22) ◽  
pp. 6227-6233 ◽  
Author(s):  
Yanan Zhao ◽  
Han Lu ◽  
Gen Luo ◽  
Xiaohui Kang ◽  
Zhaomin Hou ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Regression Analysis ◽  
Quantitative Analysis ◽  
Dft Calculations ◽  
Multivariate Regression ◽  
Density Functional ◽  
Multivariate Regression Analysis ◽  
Functional Theory ◽  
Ligand Effects

Through a combination of density functional theory (DFT) calculations and multivariate regression analysis, the origin of the stereoselectivity of yttrium-catalysed polymerization of 2-vinylpyridine (2VP) has been investigated.

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