GAS HYDROGEN AS STORAGE WITH BC NANOCLUSTER SURFACE

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BAGHERI SAMIRA; Roohzadeh Roohollah; Ariaiy Shaghayegh; nouraliei Milad

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Seminar Paper

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Seminar: IRANIAN PHYSICAL CHEMISTRY CONFERENCE
Year:2016 | Issue:19

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Title

GAS HYDROGEN AS STORAGE WITH BC NANOCLUSTER SURFACE

Author(s)

BAGHERI SAMIRA | Roohzadeh Roohollah | Ariaiy Shaghayegh | nouraliei Milad | Issue Writer Certificate

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Abstract

THE INTERACTIONS BETWEEN BC NANOCLUSTER OF B16C16 AND MOLECULE H2 WERE INVESTIGATED BY USING DENSITY FUNCTIONAL COMPUTATIONS,EXPLOITING THE STRUCTURAL, AND ELECTRONIC PROPERTIES OF THE ADSORBATE/CLUSTER COMPLEXES. THE CALCULATED ADSORPTION ENERGIES FOR THE TOW STABLE STATES ARE -0.13 AND -0.15 EV FOR H2 MOLECULE, RESPECTIVELY. MEANWHILE, THE INTERACTION BETWEEN THE H2 MOLECULE AND THE CLUSTER INDUCES DRAMATIC CHANGES TO THECLUSTER’S ELECTRONIC PROPERTIES SO THAT THE HOMO/LUMO GAP OF CLUSTER IS DECREASE TO OF ITS ORIGINAL VALUE. IT WAS SHOWN THAT THIS PHENOMENON LEADS TO AN INCREMENT IN THE ELECTRICAL CONDUCTIVITY OF THE CLUSTER. THUS, THIS WORK SUGGESTS THAT THE B16C16 NANO-CAGE AS A GAS SENSOR DEVICE AGAINST H2 MOLEC. ...

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APA: Copy

BAGHERI, SAMIRA, Roohzadeh, Roohollah, Ariaiy, Shaghayegh, & nouraliei, Milad. (2016). GAS HYDROGEN AS STORAGE WITH BC NANOCLUSTER SURFACE. IRANIAN PHYSICAL CHEMISTRY CONFERENCE. SID. https://sid.ir/paper/925932/en

Vancouver: Copy

BAGHERI SAMIRA, Roohzadeh Roohollah, Ariaiy Shaghayegh, nouraliei Milad. GAS HYDROGEN AS STORAGE WITH BC NANOCLUSTER SURFACE. 2016. Available from: https://sid.ir/paper/925932/en

IEEE: Copy

SAMIRA BAGHERI, Roohollah Roohzadeh, Shaghayegh Ariaiy, and Milad nouraliei, “GAS HYDROGEN AS STORAGE WITH BC NANOCLUSTER SURFACE,” presented at the IRANIAN PHYSICAL CHEMISTRY CONFERENCE. 2016, [Online]. Available: https://sid.ir/paper/925932/en

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