scholarly journals Density Functional Theory-Based Adsorption Isotherms for Pure and Flue Gas Mixtures on Mg-MOF-74. Application in CO2 Capture Swing Adsorption Processes

2018 ◽  
Vol 122 (7) ◽  
pp. 3945-3957 ◽  
Author(s):  
Gerard Alonso ◽  
Daniel Bahamon ◽  
Fatemeh Keshavarz ◽  
Xavier Giménez ◽  
Pablo Gamallo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Isotherms ◽  
Co2 Capture ◽  
Flue Gas ◽  
Density Functional ◽  
Gas Mixtures ◽  
Functional Theory ◽  
Adsorption Processes

Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over Mn(I)-PNP catalyst: A computational study

2021 ◽  
Author(s):  
Shyama Charan Mandal ◽  
Biswarup Pathak
Keyword(s):  
Density Functional Theory ◽  
Co2 Capture ◽  
Density Functional ◽  
Computational Study ◽  
Co2 Hydrogenation ◽  
Dft Studies ◽  
Functional Theory ◽  
Preferential Pathways

CO2 hydrogenation to CH3OH is a crucial conversion for several purposes. Density functional theory (DFT) studies have been performed to explore the mechanistic pathways of newly reported CO2 capture and...

A DFT + U computational study on stoichiometric and oxygen deficient M–CeO2 systems (M = Pd1, Rh1, Rh10, Pd10 and Rh4Pd6)

2014 ◽  
Vol 16 (41) ◽  
pp. 22588-22599 ◽  
Author(s):  
YongMan Choi ◽  
M. Scott ◽  
T. Söhnel ◽  
Hicham Idriss
Keyword(s):  
Density Functional Theory ◽  
Metal Atom ◽  
Density Functional ◽  
Computational Study ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Spin Polarized ◽  
Adsorption Processes

Molecular and dissociative adsorption processes of ethanol on stoichiometric and O-defected CeO2(111) surfaces alone as well as in the presence of one metal atom (Pd or Rh) are studied using spin-polarized density functional theory (DFT) with the GGA + U method (Ueff = 5.0 eV).

A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

2011 ◽  
Vol 175 (1) ◽  
pp. 271-275 ◽  
Author(s):  
Yan Jiao ◽  
Aijun Du ◽  
Zhonghua Zhu ◽  
Victor Rudolph ◽  
Gao Qing (Max) Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Co2 Capture ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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