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Information Journal Paper

Title

ADSORPTION OF PHOSPHINE ON A BN NANOSURFACE

Pages

  39-45

Abstract

 Electrical sensitivity of a BORON NITRIDE NANOSHEET (BNNS) to PHOSPHINE (PH3) molecule is studied using Density Functional Theory (DFT) calculations at the B3LYP/6-31G (d) level of theory. The adsorption energy (Ead) of PHOSPHINE on the surface of pristine nanosheet is about -678.96×1019eV. Pristine BNNS is a suitable adsorbent for PHOSPHINE and can be used in separation processes or adsorption of PHOSPHINE toxic gas from environmental systems. Consequently, BNNS is doped by Al atom and results show that the adsorption energy range is about - 28882.18×1019 to -52097.61×1019eV which means an increase in adsorption energy. Moreover, the HOMO/LUMO energy gap (Eg) reduces significantly. This reduction shows that the doped BNNS in the presence of PHOSPHINE is a suitable semiconductor and generates an electrical signal. Therefore it can be used potentially as PHOSPHINE toxic gas detection SENSORs in environmental systems.

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    Cite

    APA: Copy

    MOHAJERI, SAHAR, NOEI, MAZIAR, SALARI, ALI AKBAR, HOSEINI, ZEYNAB, AHMADAGHAEI, NASTARAN, & MOLAEI, NAZANIN. (2018). ADSORPTION OF PHOSPHINE ON A BN NANOSURFACE. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE), 37(1), 39-45. SID. https://sid.ir/paper/713257/en

    Vancouver: Copy

    MOHAJERI SAHAR, NOEI MAZIAR, SALARI ALI AKBAR, HOSEINI ZEYNAB, AHMADAGHAEI NASTARAN, MOLAEI NAZANIN. ADSORPTION OF PHOSPHINE ON A BN NANOSURFACE. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE)[Internet]. 2018;37(1):39-45. Available from: https://sid.ir/paper/713257/en

    IEEE: Copy

    SAHAR MOHAJERI, MAZIAR NOEI, ALI AKBAR SALARI, ZEYNAB HOSEINI, NASTARAN AHMADAGHAEI, and NAZANIN MOLAEI, “ADSORPTION OF PHOSPHINE ON A BN NANOSURFACE,” IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE), vol. 37, no. 1, pp. 39–45, 2018, [Online]. Available: https://sid.ir/paper/713257/en

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