scholarly journals Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions

2012 ◽  
Vol 86 (3) ◽  
Author(s):  
Ismaila Dabo
Keyword(s):  
Carbon Monoxide ◽  
Gas Phase ◽  
Vibrational Response ◽  
Adsorbed Carbon

Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study

2021 ◽  
Vol 17 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Mehrnoosh Khaleghian ◽  
Marina Murashko ◽  
Mahin Ahmadianarog ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Gap ◽  
Adsorption Effect ◽  
Chemical Shift Tensors ◽  
Solvent Water ◽  
Donor And Acceptor ◽  
Before And After ◽  
Electron Donor And Acceptor

: For the first time in the present study, the non-bonded interaction of the Coniine (C8H17N) with carbon monoxide (CO) was investigated by density functional theory (DFT/M062X/6-311+G*) in the gas phase and solvent water. The adsorption of the CO over C8H17N was affected on the electronic properties such as EHOMO, ELUMO, the energy gap between LUMO and HOMO, global hardness. Furthermore, chemical shift tensors and natural charge of the C8H17N and complex C8H17N/CO were determined and discussed. According to the natural bond orbital (NBO) results, the molecule C8H17N and CO play as both electron donor and acceptor at the complex C8H17N/CO in the gas phase and solvent water. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules C8H17N and CO. We have also investigated the charge distribution for the complex C8H17N/CO by molecular electrostatic potential (MEP) calculations using the M062X/6-311+G* level of theory. The electronic spectra of the C8H17N and complex C8H17N/CO were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the C8H17N before and after the non-bonded interaction with the CO in the gas phase and solvent water. Therefore, C8H17N can be used as strong absorbers for air purification and reduce environmental pollution.

The Gas Phase Reactions of Recoil Sulfur Atoms with Carbon Monoxide and Carbon Dioxide1

1964 ◽  
Vol 68 (2) ◽  
pp. 318-322 ◽  
Author(s):  
Edward K. C. Lee ◽  
Y. N. Tang ◽  
F. S. Rowland
Keyword(s):  
Carbon Monoxide ◽  
Gas Phase ◽  
Gas Phase Reactions

The promoting effect of adsorbed carbon monoxide on the oxidation of alcohols on a gold catalyst

2011 ◽  
Vol 4 (3) ◽  
pp. 177-182 ◽  
Author(s):  
Paramaconi Rodriguez ◽  
Youngkook Kwon ◽  
Marc T. M. Koper
Keyword(s):  
Carbon Monoxide ◽  
Gold Catalyst ◽  
Promoting Effect ◽  
Oxidation Of Alcohols ◽  
Adsorbed Carbon
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