Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach

2005 ◽  
Vol 102 (5) ◽  
pp. 820-828 ◽  
Author(s):  
Carlos Quintanar ◽  
Reyna Caballero ◽  
V. M. Castaño
Keyword(s):  
Density Functional ◽  
Functional Approach ◽  
Adsorption Of Co

Theoretical investigation of CO adsorption on Rhn (n = 3–13) clusters

2009 ◽  
Vol 87 (7) ◽  
pp. 824-831 ◽  
Author(s):  
Sharan Shetty ◽  
Sebastian Strych ◽  
A. P.J. Jansen ◽  
Rutger A. van Santen
Keyword(s):  
Charge Density ◽  
Theoretical Investigation ◽  
Magnetic Moment ◽  
Active Sites ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Approach ◽  
Charge Density Difference ◽  
Stable Clusters ◽  
Adsorption Of Co

The adsorption of CO onto Rhn (n = 3–13) clusters has been investigated using the density functional approach. Stable active sites for CO adsorption such as top, bridge, and hollow have been identified on these clusters. Our results show that CO mostly prefers the bridge or top site, except on the Rh4 and Rh11 clusters where it prefers hollow sites. Rh6 demonstrates two different active sites of almost equal energies for CO adsorption. Highly stable clusters show weak CO adsorption behavior. We also observe that the magnetic moment of the clusters is usually reduced after the CO adsorption. The preference of the active sites for CO adsorption has been analyzed using the charge density difference plots.

scholarly journals Adsorption of CO on cluster models of platinum (111): A four-component relativistic density-functional approach

2001 ◽  
Vol 64 (23) ◽  
Author(s):  
D. Geschke ◽  
T. Baştuğ ◽  
T. Jacob ◽  
S. Fritzsche ◽  
W.-D. Sepp ◽  
...  
Keyword(s):  
Density Functional ◽  
Functional Approach ◽  
Cluster Models ◽  
Adsorption Of Co

scholarly journals Selective capture of carbon dioxide from hydrocarbons using a metal-organic framework

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Omid T. Qazvini ◽  
Ravichandar Babarao ◽  
Shane G. Telfer
Keyword(s):  
Carbon Dioxide ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Calculations ◽  
Time Lags ◽  
X Ray Crystallography ◽  
Metal Organic ◽  
Adsorption Of Co ◽  
Short Time ◽  
Organic Framework

AbstractEfficient and sustainable methods for carbon dioxide capture are highly sought after. Mature technologies involve chemical reactions that absorb CO2, but they have many drawbacks. Energy-efficient alternatives may be realised by porous physisorbents with void spaces that are complementary in size and electrostatic potential to molecular CO2. Here, we present a robust, recyclable and inexpensive adsorbent termed MUF-16. This metal-organic framework captures CO2 with a high affinity in its one-dimensional channels, as determined by adsorption isotherms, X-ray crystallography and density-functional theory calculations. Its low affinity for other competing gases delivers high selectivity for the adsorption of CO2 over methane, acetylene, ethylene, ethane, propylene and propane. For equimolar mixtures of CO2/CH4 and CO2/C2H2, the selectivity is 6690 and 510, respectively. Breakthrough gas separations under dynamic conditions benefit from short time lags in the elution of the weakly-adsorbed component to deliver high-purity hydrocarbon products, including pure methane and acetylene.

Study on adsorption of CO and CO2 by graphene gas sensor

2021 ◽  
pp. 2150154
Author(s):  
Wenchao Tian ◽  
Jiahao Niu ◽  
Wenhua Li ◽  
Xiaohan Liu
Keyword(s):  
Gas Sensors ◽  
Active Sites ◽  
Density Functional ◽  
Gas Adsorption ◽  
Experimental Studies ◽  
Detection Accuracy ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Adsorption Of Co ◽  
Detection Characteristics

The two-dimensional (2D) plane of graphene has many active sites for gas adsorption. It has broad application prospects in the field of MEMS gas sensors. At present, there are many experimental studies on graphene gas sensors, but it is difficult to accurately control various influencing factors in the experiments. Therefore, this paper applies the first principle based on density functional theory to study the adsorption and detection characteristics of graphene on CO and CO2. The first-principles analysis method was used to study the adsorption characteristics and sensitivity of graphene. The results show that the inductive graphene has a sensitivity of 1.55% and 0.77% for CO and CO2, respectively. The Stone–Wales defects and multi-vacancy defects have greatly improved the sensitivity of graphene to CO, which is 35.25% and 4.14%, respectively. Introduction of defects increases the sensitivity of detection of CO and CO2, but also improves the selective gas detection material of these two gases. Thus, the control and selectively introducing defects may improve the detection accuracy of the graphene CO and CO2.

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