THE H2 DISSOCIATION ON THE BN, ALN, BP AND ALP NANOTUBES: A DFT STUDIES

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Soleymanabadi H.; NOURALIEI M.; Shirzadi B.; Morshedloo M.

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Seminar Paper

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Seminar: IRANIAN CHEMISTRY CONGRESS
Year:2013 | Issue:16

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Title

THE H2 DISSOCIATION ON THE BN, ALN, BP AND ALP NANOTUBES: A DFT STUDIES

Author(s)

Soleymanabadi H. | NOURALIEI M. | Shirzadi B. | Morshedloo M. | Issue Writer Certificate

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Abstract

THE ADSORPTION BEHAVIOR OF GASEOUS MOLECULES ON MATERIAL SURFACES IS A PROMISING RESEARCH SUBJECT IN THE DEVELOPMENT OF GAS SENSORS AND CATALYSTS. MOLECULAR HYDROGEN DISSOCIATION TO FORM ATOMIC H SPECIES IS A CRUCIAL STEP IN NUMEROUS TECHNOLOGICALLY IMPORTANT PROCESSES WHICH HAVE BEEN INVESTIGATED IN GREAT DETAIL [1, 2]. WE ARE INTERESTED IN A COMPARATIVE THEORETICAL STUDY ON THE H2 DISSOCIATION ON BN, ALN, BP AND ALP NANOTUBES. WE ALSO COMPARATIVELY WILL INVESTIGATE THEIR STRUCTURAL AND ELECTRICAL PROPERTIES UNDER IDENTICAL CONDITIONS. WE BELIEVE THAT OUR STUDY CAN HELP RESEARCHERS WORKING ON DEVELOPMENT OF GAS SENSORS, FILTERS, ELECTRO NANODEVICES AND H2 STORAGE MATERIALS, WE DETERMINED THE BN AND ALP TUBES TO BE INERT TOWARD H2 DISSOCIATION, BOTH THERMODYNAMICALLY AND KINETICALLY. THE REACTIONS ARE ENDOTHERMIC BY 5.7 AND 3 KCAL MOL-1, EXHIBITING HIGHACTIVATION ENERGIES OF 39.7 AND 31.4 KCAL MOL-1, RESPECTIVELY, ALN NANOTUBE MAY BE AN APPROPRIATE MODEL FOR H2 DISSOCIATION PROCESS, FROM A THERMODYNAMIC AND KINETIC STAND POINT, OUR ANALYSIS SHOWED THAT THE ELECTRICAL CONDUCTIVITY OF TUBES IS AS FOLLOWS: BP>ALP>B-N>ALN DEPENDING ON HOW TO COMBINE THE ELECTRON RICH AND ELECTRON POOR ATOMS.

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APA: Copy

Soleymanabadi, H., NOURALIEI, M., Shirzadi, B., & Morshedloo, M.. (2013). THE H₂ DISSOCIATION ON THE BN, ALN, BP AND ALP NANOTUBES: A DFT STUDIES. IRANIAN CHEMISTRY CONGRESS. SID. https://sid.ir/paper/915837/en

Vancouver: Copy

Soleymanabadi H., NOURALIEI M., Shirzadi B., Morshedloo M.. THE H₂ DISSOCIATION ON THE BN, ALN, BP AND ALP NANOTUBES: A DFT STUDIES. 2013. Available from: https://sid.ir/paper/915837/en

IEEE: Copy

H. Soleymanabadi, M. NOURALIEI, B. Shirzadi, and M. Morshedloo, “THE H₂ DISSOCIATION ON THE BN, ALN, BP AND ALP NANOTUBES: A DFT STUDIES,” presented at the IRANIAN CHEMISTRY CONGRESS. 2013, [Online]. Available: https://sid.ir/paper/915837/en

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