scholarly journals Experimental and Density Functional Theory Studies on a Zinc(II) Coordination Polymer Constructed with 1,3,5-Benzenetricarboxylic Acid and the Derived Nanocomposites from Activated Carbon

ACS Omega ◽  
2021 ◽  
Author(s):  
Chinyere A. Anyama ◽  
Benedict I. Ita ◽  
Ayi A. Ayi ◽  
Hitler Louis ◽  
Emmanuel E. D. Okon ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Activated Carbon ◽  
Coordination Polymer ◽  
Density Functional ◽  
Functional Theory ◽  
Benzenetricarboxylic Acid

scholarly journals Selective CO2 Sorption Using a Compartmentalized Coordination Polymer with Discrete Voids

2020 ◽  
Author(s):  
Eugenia Miguel-Casañ ◽  
Eduardo Andres-Garcia ◽  
Joaquin Calbo ◽  
Dr. Mónica Giménez Marqués ◽  
Guillermo Minguez Espallargas
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Coordination Polymer ◽  
Adsorption Isotherms ◽  
Density Functional ◽  
Loading Capacity ◽  
Functional Theory ◽  
Co2 Sorption ◽  
The Density Functional Theory ◽  
Gas Molecules

We report a novel Fe(II) compartmentalized coordination polymer (CCP) capable of physisorbing gas molecules in a selective manner. The crystal structure was modelled theoretically under the Density Functional Theory revealing the presence of discrete voids of 380 Å3, significantly larger than those reported for its predecesors. Adsorption isotherms of pure N2, CH4 and CO2 were measured, obtaining a loading capacity of 0.6, 1.7 and 2.2 molecules/void at 10 bar and at 298 K. Dynamic breakthrough gas experiments have been performed at different fluxes and temperatures, showing efficient adsorption and excellent selectivities for CO2 in gas mixtures with methane and nitrogen.

CF3I Synthesis Catalyzed by Activated Carbon: A Density Functional Theory Study

2014 ◽  
Vol 118 (10) ◽  
pp. 1918-1926 ◽  
Author(s):  
Yingjie Hu ◽  
Taiping Wu ◽  
Weizhou Liu ◽  
Liyang Zhang ◽  
Renming Pan
Keyword(s):  
Density Functional Theory ◽  
Activated Carbon ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Multimodels computation for adsorption capacity of activated carbon

2017 ◽  
Vol 36 (1-2) ◽  
pp. 508-520 ◽  
Author(s):  
Guodong Wang ◽  
Yun Tian ◽  
Jianchun Jiang ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Activated Carbon ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Size Distribution ◽  
Density Functional ◽  
Mean Field ◽  
Field Approximation ◽  
Mean Field Approximation ◽  
Functional Theory

The pore size distribution of activated carbon is conventionally characterized with nitrogen adsorption measurements at 77 K. The adsorption isotherms are commonly analyzed with a nonlocal density functional theory in combination with a mathematical model for the pore size and geometry. While nonlocal density functional theory is significantly more accurate than the Brunauer–Emmett–Teller theory for gas adsorption, its application to materials characterization is mostly based on a mean-field approximation for van der Waals attractions that is only qualitative in comparison with alternative versions of nonlocal density functional theory or molecular simulations. Toward development of a more reliable theoretical procedure, we compare mean-field approximation-nonlocal density functional theory with three recent versions of non-mean-field methods for gas adsorption at conditions corresponding to experiments for porous materials characterization. The potential applicability of different nonlocal density functional theory methods for pore size distribution predictions is evaluated in terms of the theoretical error bound scale analysis. We find that the weight density approximation is the most reliable for predicting the pore size distribution of amorphous porous materials. In addition to accurate isotherm, weight density approximation yields the theoretical error bound scale for pore size distribution prediction nearly 104 times narrower than that corresponding to mean-field approximation. The new theoretical procedure has been used to analyze the pore size distribution of four activated carbon samples and to predict the adsorption capacities of these materials.

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