A DFT study of the selective adsorption of XO2 (X = C, S or N) on Ta-doped graphene

2020 ◽  
Vol 1190 ◽  
pp. 113003
Author(s):  
Na Wang ◽  
Shulin Yang ◽  
Zhigao Lan ◽  
Huoxi Xu ◽  
Zhao Wang ◽  
...  
Keyword(s):  
Selective Adsorption ◽  
Dft Study ◽  
Doped Graphene

Electric Field Controlled Separation and Capture of CO2 over S-Doped Graphene: A First-Principles Calculation

2021 ◽  
Vol 43 (6) ◽  
pp. 623-623
Author(s):  
Jingyi Shan Jingyi Shan ◽  
Xiangling Wang Xiangling Wang ◽  
Junkai Wang Junkai Wang ◽  
Shixuan Zhang Shixuan Zhang ◽  
Qianku Hu and Aiguo Zhou Qianku Hu and Aiguo Zhou
Keyword(s):  
Electric Field ◽  
Adsorption Energy ◽  
Greenhouse Effect ◽  
First Principles ◽  
Applied Electric Field ◽  
Density Functional ◽  
Selective Adsorption ◽  
First Principles Calculation ◽  
Combustion Gases ◽  
Doped Graphene

The selective adsorption and capture of CO2 from post-combustion gases carries huge significance for the reduction of greenhouse effect. In this research, the computations of density functional are performed to investigate the CO2 selective adsorption of S-doped graphene in thrall to applied electric field (E-F). Introducing the applied E-F, the adsorption between S-doped graphene and CO2 is strong chemisorption, and CO2 can be effectively captured. Removing the applied E-F, the adsorption restores to physisorption and CO2 is easily desorbed. Therefore, the CO2 seize and clearing can be realized merely by controlling the E-F. Besides, the adsorption energy of N2 (H2O) on S-decorated graphene is positive when introduce the applied E-F. The results demonstrated that S-doped graphene can selectively adsorb CO2 from the post-combustion gases by controlling the E-F.

Selective adsorption mechanisms of pharmaceuticals on benzene-1,4-dicarboxylic acid-based MOFs: Effects of a flexible framework, adsorptive interactions and the DFT study

2020 ◽  
Vol 720 ◽  
pp. 137449 ◽  
Author(s):  
Dujduan Sompornpailin ◽  
Chalita Ratanatawanate ◽  
Chanchai Sattayanon ◽  
Supawadee Namuangruk ◽  
Patiparn Punyapalakul
Keyword(s):  
Dicarboxylic Acid ◽  
Selective Adsorption ◽  
Dft Study ◽  
Adsorption Mechanisms ◽  
Flexible Framework
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