CO2 adsorption enhancement over alkaline metal-promoted MgO with SO2, O2, and H2O present: A theoretical study

2022 ◽  
Vol 284 ◽  
pp. 120253
Author(s):  
Pengbo Hu ◽  
Shujuan Wang ◽  
Yuqun Zhuo
Keyword(s):  
Theoretical Study ◽  
Co2 Adsorption ◽  
Alkaline Metal

Theoretical study of CO2 adsorption on Pt

2019 ◽  
Vol 43 (35) ◽  
pp. 13717-13720 ◽  
Author(s):  
Shofu Matsuda ◽  
Tsuyoshi Mukai ◽  
Seishiro Sakurada ◽  
Nozomu Uchida ◽  
Minoru Umeda
Keyword(s):  
Computational Chemistry ◽  
Theoretical Study ◽  
Co2 Adsorption

Computational chemistry reveals that CO2 is spontaneously adsorbed on a Pt(110) crystal in the presence of H2Oads and Hads.

scholarly journals Theoretical Study of the CO2 Adsorption by Zeolitic Imidazolate Frameworks (ZIFs)

2017 ◽  
Vol 121 (37) ◽  
pp. 20259-20265 ◽  
Author(s):  
Safia Izzaouihda ◽  
Hassna Abou El Makarim ◽  
David M. Benoit ◽  
Najia Komiha
Keyword(s):  
Theoretical Study ◽  
Co2 Adsorption ◽  
Zeolitic Imidazolate Frameworks

scholarly journals Experimental and theoretical study of CO2 adsorption by activated clay using statistical physics modeling

RSC Advances ◽  
2019 ◽  
Vol 9 (66) ◽  
pp. 38454-38463
Author(s):  
Hedi Jedli ◽  
Chaker Briki ◽  
Amani Chrouda ◽  
Jihed Brahmi ◽  
Amel Abassi ◽  
...  
Keyword(s):  
Statistical Physics ◽  
Theoretical Study ◽  
Co2 Adsorption ◽  
Geological Storage ◽  
Physics Modeling

The objective of this paper was to study CO2 adsorption on activated clay in the framework of geological storage.

A theoretical study of CO2 adsorption on TiO2

1996 ◽  
Vol 371 ◽  
pp. 219-235 ◽  
Author(s):  
Alexis Markovits ◽  
Adil Fahmi ◽  
Christian Minot
Keyword(s):  
Theoretical Study ◽  
Co2 Adsorption

scholarly journals CO2 adsorption on carbonaceous surfaces: a combined experimental and theoretical study

Carbon ◽  
2003 ◽  
Vol 41 (1) ◽  
pp. 29-39 ◽  
Author(s):  
Alejandro Montoya ◽  
Fanor Mondragón ◽  
Thanh N Truong
Keyword(s):  
Theoretical Study ◽  
Co2 Adsorption

DFT STUDY OF CO2 ADSORPTION OF CumCon(m+n=2–7) CLUSTERS

2018 ◽  
Vol 25 (07) ◽  
pp. 1950008 ◽  
Author(s):  
PEI-YING HUO ◽  
XIU-RONG ZHANG ◽  
ZHI-CHENG YU ◽  
KUN GAO ◽  
JUN ZHU
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Chemical Stability ◽  
Adsorption Energy ◽  
Density Functional ◽  
Theoretical Study ◽  
Co2 Adsorption ◽  
Density Functional Method ◽  
Functional Method ◽  
Chemical Activity

A theoretical study was carried out of CO2 adsorption on CumCon(2[Formula: see text]7) clusters using density functional method. Generally CO2 are located at top or bridge sites, while CO2 of Cu2Co4CO2, Co6CO2 and Cu2Co5CO2 clusters are absorbed at hollow sites. Co3CO2 and CuCo2CO2 clusters are more stable than their neighbors, while Cu2CO2 and Cu6CO2 clusters display stronger chemical stability. After adsorption, CO2 is activated with the elongation of the C–O bond owing to electrons transfer from Cu–Co clusters to 2[Formula: see text] anti-bonding orbit of CO2. More charge transfer often corresponds to longer C–O bond and larger adsorption energy, and the chemical activity is stronger correspondingly. Magnetic and electronic properties are also discussed.

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