THEORETICAL THERMODYNAMIC STUDY OF CO AND O2 ADSORPTION ON AU14 NANO CLUSTER

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GHASEMLOU SOMAYYEH; AGHAIE H.

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2013 | Volume:9 | Issue:4 Page(s): 255-262

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Information Journal Paper

Title

THEORETICAL THERMODYNAMIC STUDY OF CO AND O2 ADSORPTION ON AU14 NANO CLUSTER

Author(s)

GHASEMLOU SOMAYYEH | AGHAIE H. | Issue Writer Certificate

Keywords

DOSQ2

HOMO-LUMO GAPQ2

NBOQ2

AU14 NANO CLUSTERQ2

CO OXIDATIONQ2

THERMODYNAMIC PROPERTIESQ1

Abstract

The Density of State and the Natural Bond Orbital calculations were carried out to study the oxidation of CO on Au14 nano cluster through two different mechanisms and determining the best mechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy, density of state and its THERMODYNAMIC PROPERTIES. We calculated the energy band gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital and its role in the adsorption phenomenon.

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APA: Copy

GHASEMLOU, SOMAYYEH, & AGHAIE, H.. (2013). THEORETICAL THERMODYNAMIC STUDY OF CO AND O₂ ADSORPTION ON AU₁₄ NANO CLUSTER. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 9(4), 255-262. SID. https://sid.ir/paper/207660/en

Vancouver: Copy

GHASEMLOU SOMAYYEH, AGHAIE H.. THEORETICAL THERMODYNAMIC STUDY OF CO AND O₂ ADSORPTION ON AU₁₄ NANO CLUSTER. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2013;9(4):255-262. Available from: https://sid.ir/paper/207660/en

IEEE: Copy

SOMAYYEH GHASEMLOU, and H. AGHAIE, “THEORETICAL THERMODYNAMIC STUDY OF CO AND O₂ ADSORPTION ON AU₁₄ NANO CLUSTER,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 9, no. 4, pp. 255–262, 2013, [Online]. Available: https://sid.ir/paper/207660/en

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