Benzene and carbon monoxide co-adsorption on Pt(1 1 1): a theoretical study

2004 ◽  
Vol 236 (1-4) ◽  
pp. 394-405 ◽  
Author(s):  
Paula V Jasen ◽  
Graciela Brizuela ◽  
Zulma Padin ◽  
Estela A Gonzalez ◽  
Alfredo Juan
Keyword(s):  
Carbon Monoxide ◽  
Theoretical Study ◽  
Co Adsorption

Carbon monoxide interactions with pure and doped B11XN12 (X = Mg, Ge, Ga) nano-clusters: a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (110) ◽  
pp. 90621-90631 ◽  
Author(s):  
Alireza Soltani ◽  
Masoud Bezi Javan
Keyword(s):  
Carbon Monoxide ◽  
Optical Properties ◽  
Dft Calculations ◽  
Theoretical Study ◽  
Co Adsorption ◽  
Electronic And Optical Properties ◽  
Nano Cluster

The influence of CO adsorption on the electronic and optical properties of the B11XN12 nano-cluster has been studied by DFT calculations.

A topological quantum-chemical study of the chemisorption of carbon monoxide on the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir

1990 ◽  
Vol 55 (8) ◽  
pp. 1907-1919
Author(s):  
Jiří Pancíř ◽  
Ivana Haslingerová
Keyword(s):  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Co Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dissociative Chemisorption ◽  
Frontier Orbitals ◽  
Surface Sites ◽  
Charged Surfaces ◽  
Topological Quantum

A semiempirical quantum-chemical topological method is applied to the study of the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir and the nondissociative as well as dissociative chemisorption of carbon monoxide on them. On Ni, dissociative chemisorption is preferred to linear capture, whereas on Pd and Pt, linear capture is preferred although dissociative chemisorption is also feasible. On Rh and, in particular, on Ir, dissociative chemisorption is energetically prohibited. The high dissociative ability of the Ni surface can be ascribed to a rather unusual charge alteration and to the degeneracy of the frontier orbitals. Negative charges at the surface level are only found on the Ni and Pt surfaces whereas concentration of positive charges is established on the Rh and Ir surfaces; the Pd surface is nearly uncharged. Metals with negatively charged surfaces seem to be able to dissociate molecules of carbon monoxide. It is demonstrated that CO adsorption can take place on all metal surface sites, most effectively in the valley of the step. In all the cases studied, the attachment to the surface is found to be energetically more favourable for the carbon than for the oxygen.

Adsorption of Carbon Monoxide on Pd/SiO2/Si(111) Studied by Core-Level Photoemission

1998 ◽  
Vol 63 (11) ◽  
pp. 1793-1802 ◽  
Author(s):  
Zdeněk Bastl ◽  
Tomáš Šarapatka
Keyword(s):  
Carbon Monoxide ◽  
Photoelectron Spectroscopy ◽  
Co Adsorption ◽  
Charge Balance ◽  
Adsorption Activity ◽  
Chemical States ◽  
Adsorbed Co ◽  
Pd Clusters ◽  
Almost All ◽  
P Type

X-Ray photoelectron spectroscopy (XPS) has been used to study the adsorption of carbon monoxide on Pd dispersed on oxidized Si(111) surface. A fraction of the deposited Pd diffusing at room temperature to the SiO2/Si interface increases with decreasing SiO2 thickness. For oxide layers thinner than ≈1 nm, almost all deposited Pd diffuses to SiO2/Si interface forming there Si silicide. Consequently, the amount of adsorbed CO is dependent on the thickness of the thermally grown SiO2 layer. Two different chemical states of adsorbed carbon atoms, the population of which depends on the amount of the Pd deposited, are observed in the C (1s) spectra of adsorbed CO. Adsorption activity of Pd clusters does not depend on whether n- or p-type Si is used. Comparison of the experimental Pd/CO concentration ratios with those calculated assuming several different modes of the Pd growth on SiO2/Si points to the pseudo-Stranski-Krastanow mode (flat clusters with incomplete condensation of the first layer) at 300 K. Changes in charge balance across the Pd/SiO2/Si interface caused by CO adsorption are discussed in terms of the surface photovoltage effect and work function variation.

scholarly journals Non-monotonic magnetic anisotropy behavior as a function of adsorbate coverage in Fe ultrathin films near the spin reorientation transition

2021 ◽  
Author(s):  
A. Quesada ◽  
G. Chen ◽  
A. T. N'Diaye ◽  
P. Wang ◽  
Y. Z. Wu ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Magnetic Anisotropy ◽  
Ultrathin Films ◽  
Co Adsorption ◽  
Spin Reorientation ◽  
Spin Reorientation Transition ◽  
Out Of Plane

Carbon monoxide (CO) adsorption on ultrathin fcc Fe films is known to result in the rotation of magnetization from out-of-plane to in-plane.

scholarly journals Unique structure of active platinum-bismuth site for oxidation of carbon monoxide

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Bing Nan ◽  
Qiang Fu ◽  
Jing Yu ◽  
Miao Shu ◽  
Lu-Lu Zhou ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Low Temperature ◽  
Co Oxidation ◽  
Density Functional ◽  
Technology Development ◽  
Co Adsorption ◽  
Combustion Engines ◽  
Advanced Combustion ◽  
Surface Metal ◽  
Bismuth Cluster

AbstractAs the technology development, the future advanced combustion engines must be designed to perform at a low temperature. Thus, it is a great challenge to synthesize high active and stable catalysts to resolve exhaust below 100 °C. Here, we report that bismuth as a dopant is added to form platinum-bismuth cluster on silica for CO oxidation. The highly reducible oxygen species provided by surface metal-oxide (M-O) interface could be activated by CO at low temperature (~50 °C) with a high CO2 production rate of 487 μmolCO2·gPt−1·s−1 at 110 °C. Experiment data combined with density functional calculation (DFT) results demonstrate that Pt cluster with surface Pt−O−Bi structure is the active site for CO oxidation via providing moderate CO adsorption and activating CO molecules with electron transformation between platinum atom and carbon monoxide. These findings provide a unique and general approach towards design of potential excellent performance catalysts for redox reaction.

A theoretical study of CO adsorption on FeCo(100) and the effect of alloying

2011 ◽  
Vol 605 (7-8) ◽  
pp. 681-688 ◽  
Author(s):  
Panithita Rochana ◽  
Jennifer Wilcox
Keyword(s):  
Theoretical Study ◽  
Co Adsorption ◽  
Effect Of Alloying
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