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adsorption of phosphine on a bn nanosurface
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نویسنده
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mohajeri sahar ,noei maziar ,salari ali akbar ,hoseini zeynab ,ahmadaghaei nastaran ,molaei nazanin
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منبع
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iranian journal of chemistry and chemical engineering - 2018 - دوره : 37 - شماره : 1 - صفحه:39 -45
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چکیده
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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 - 678.96×10^19ev. 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 - 28882.18×10^19 to - 52097.61×10^19ev 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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کلیدواژه
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sensor ,boron nitride nanosheet ,dft ,phosphine
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آدرس
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islamic azad university, ardabil branch, department of chemistry, ایران, islamic azad university, mahshahr branch, , college of chemical engineerin, department of chemistry, ایران, islamic azad university, yadegar-e-imam khomeini (rah) shahre rey branch, department of chemistry, ایران, islamic azad university, mahshahr branch, college of chemical engineering, department of chemistry, ایران, islamic azad university, yadegar-e-imam khomeini (rah) branch, college of chemistry, department of chemistry, ایران, islamic azad university, omidiyeh branch, department of chemistry, ایران
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پست الکترونیکی
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bamaram_2013@yahoo.com
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Authors
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