THEORETICAL STUDY OF CO ADSORPTION ON B-N NANOCAGE

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ADIB BEHROOZ; HASHEMIANZADE SEYED MAJID; GHAEMPANAH ELHAM; NAGHSHINEH NEGIN

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Journal: Journal of Applied Research in Chemistry Year:2009 | Volume:3 | Issue:9 Page(s): 5-9

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Title

THEORETICAL STUDY OF CO ADSORPTION ON B-N NANOCAGE

Author(s)

ADIB BEHROOZ | HASHEMIANZADE SEYED MAJID | GHAEMPANAH ELHAM | NAGHSHINEH NEGIN | Issue Writer Certificate

Keywords

ADSORPTIONQ2

B-N NANO CAGEQ3

STRUCTURAL DEVIATION EFFECTQ3

Abstract

The ADSORPTIONs of CO gas on the most stable configuration of B-N NANO CAGE, B36 N36 with Td symmetry, were studied within density functional theory. In order to optimize both of preliminary B-N NANO CAGE and CO molecule, and also to investigate the CO ADSORPTION, B3LYP/6-31G** level of theory have been used. Five ADSORPTION sites were proposed in order to investigate the interaction of CO gas with nano structure, and a CO molecule approached toward the boron nitride nano cage from both carbon and oxygen sides in the directions to end up the mentioned ADSORPTION sites. Comparison of the binding energy calculated with respect to the STRUCTURAL DEVIATION EFFECT indicates that when a CO molecule approaches boron nitride nano cage from the oxygen, and carbon sides, the most stable configurations for product are those in which CO is located on the hexagonal face- surrounded with five hexagonal and one tetragonal rings-, and tetragonal face, respectively and the highest amount of ADSORPTION energy in the physical absorption range releases in the latter case (1.45 kcal/mol).

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APA: Copy

ADIB, BEHROOZ, HASHEMIANZADE, SEYED MAJID, GHAEMPANAH, ELHAM, & NAGHSHINEH, NEGIN. (2009). THEORETICAL STUDY OF CO ADSORPTION ON B-N NANOCAGE. JOURNAL OF APPLIED RESEARCHES IN CHEMISTRY (JARC), 3(9), 5-9. SID. https://sid.ir/paper/180118/en

Vancouver: Copy

ADIB BEHROOZ, HASHEMIANZADE SEYED MAJID, GHAEMPANAH ELHAM, NAGHSHINEH NEGIN. THEORETICAL STUDY OF CO ADSORPTION ON B-N NANOCAGE. JOURNAL OF APPLIED RESEARCHES IN CHEMISTRY (JARC)[Internet]. 2009;3(9):5-9. Available from: https://sid.ir/paper/180118/en

IEEE: Copy

BEHROOZ ADIB, SEYED MAJID HASHEMIANZADE, ELHAM GHAEMPANAH, and NEGIN NAGHSHINEH, “THEORETICAL STUDY OF CO ADSORPTION ON B-N NANOCAGE,” JOURNAL OF APPLIED RESEARCHES IN CHEMISTRY (JARC), vol. 3, no. 9, pp. 5–9, 2009, [Online]. Available: https://sid.ir/paper/180118/en

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