Formation of large clusters of CO2 around anions: DFT study reveals cooperative CO2 adsorption

2019 ◽  
Vol 21 (41) ◽  
pp. 23143-23153 ◽  
Author(s):  
Sebastian Anila ◽  
Cherumuttathu H. Suresh
Keyword(s):  
Co2 Adsorption ◽  
Dft Study ◽  
Anionic Clusters ◽  
Secondary Interactions ◽  
Primary Anion ◽  
Large Clusters

The cooperative O⋯C secondary interactions compensate for the diminishing effect of primary anion⋯C interactions in anionic clusters of CO2 molecules.

DFT study of CO2 adsorption properties on pristine, vacancy and doped graphenes

2021 ◽  
pp. 114436
Author(s):  
Chengrui Wang ◽  
Yanhong Fang ◽  
Huamei Duan ◽  
Guangfen Liang ◽  
Wanying Li ◽  
...  
Keyword(s):  
Co2 Adsorption ◽  
Adsorption Properties ◽  
Dft Study

CO2 adsorption enhancement over Al/C-doped h-BN: A DFT study

Chemosphere ◽  
2021 ◽  
pp. 133396
Author(s):  
Pengbo Hu ◽  
Shujuan Wang ◽  
Yuqun Zhuo
Keyword(s):  
Co2 Adsorption ◽  
Dft Study

DFT study of CO2 adsorption across a CaO/Ca12Al14O33 sorbent in the presence of H2O under calcium looping conditions

2019 ◽  
Vol 370 ◽  
pp. 10-18 ◽  
Author(s):  
Xiaotong Ma ◽  
Yingjie Li ◽  
Wan Zhang ◽  
Zeyan Wang ◽  
Jianli Zhao
Keyword(s):  
Co2 Adsorption ◽  
Dft Study ◽  
Calcium Looping

CO2 Adsorption Thermodynamics over N-Substituted/Grafted Graphanes: A DFT Study

Langmuir ◽  
2014 ◽  
Vol 30 (7) ◽  
pp. 1837-1844 ◽  
Author(s):  
Jing Xiao ◽  
Siddarth Sitamraju ◽  
Michael J. Janik
Keyword(s):  
Co2 Adsorption ◽  
Dft Study ◽  
Adsorption Thermodynamics

CO2 adsorption on gas-phase Cu4−xPtx (x = 0–4) clusters: a DFT study

2018 ◽  
Vol 20 (25) ◽  
pp. 17071-17080 ◽  
Author(s):  
Luis E. Gálvez-González ◽  
J. Octavio Juárez-Sánchez ◽  
Rafael Pacheco-Contreras ◽  
Ignacio L. Garzón ◽  
Lauro Oliver Paz-Borbón ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Gas Phase ◽  
Noble Metal ◽  
Metal Clusters ◽  
Co2 Adsorption ◽  
Value Added ◽  
Dft Study ◽  
Novel Materials

Transition and noble metal clusters have proven to be critical novel materials, potentially offering major advantages over conventional catalysts in a range of value-added catalytic processess such as carbon dioxide transformation to methanol.

Guanidine as a strong CO2 adsorbent: A DFT study on cooperative CO2 adsorption

2021 ◽  
Author(s):  
Sebastian Anila ◽  
Cherumuttathu Hariharan Suresh
Keyword(s):  
Chemical Reactions ◽  
Carbon Capture ◽  
Co2 Adsorption ◽  
Carbon Capture And Storage ◽  
Dft Study ◽  
Direct Air Capture ◽  
Air Capture ◽  
Ccs Technologies ◽  
And Storage ◽  
Co2 Adsorbent

Among the various carbon capture and storage (CCS) technologies, direct air capture (DAC) of CO2 by engineered chemical reactions on suitable adsorbents has attained more attention in recent times. Guanidine...

CO2 adsorption and dissociation on single and double iron atomic molybdenum disulfide catalysts: A DFT study

Fuel ◽  
2021 ◽  
Vol 305 ◽  
pp. 121547
Author(s):  
Chongchong Wu ◽  
Weijie Yang ◽  
Jingyi Wang ◽  
Ranjani Kannaiyan ◽  
Ian D. Gates
Keyword(s):  
Molybdenum Disulfide ◽  
Co2 Adsorption ◽  
Dft Study ◽  
Adsorption And Dissociation
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