Academic Journal
The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin
| العنوان: | The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin |
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| المؤلفون: | Hosseinian, Akram, Gharachorloo, Arezoo, Mohazzab Lighvani, Tarlan, Delir Kheirollahi Nezhad, Parvaneh, Vessally, Esmail |
| المصدر: | Applied Organometallic Chemistry ; volume 32, issue 10 ; ISSN 0268-2605 1099-0739 |
| بيانات النشر: | Wiley |
| سنة النشر: | 2018 |
| المجموعة: | Wiley Online Library (Open Access Articles via Crossref) |
| الوصف: | It has been previously reported that the recently synthesized hexa‐ peri ‐hexabenzocoronene (HBC) nanographene cannot detect toxic chloropicrin (CP) gas. To overcome this problem, we examined the effect of Al doping and applying an electric field on the sensitivity of HBC towards CP gas by means of density functional theory calculations. We found that the Al‐doping process significantly increases the adsorption energy of CP gas from −7.1 to −39.9 kcal mol −1 but decreases the sensitivity of HBC. By applying an electric field, the HBC is polarized with two different electrostatic potentials on its different surfaces, which increases the adsorption energy. By increasing the electric field strength, the adsorption energy and electronic sensitivity of HBC are increased. We predicted that in the presence of an electric field of about −0.025 au, HBC can act as an electronic senor or a work function‐type sensor with a short recovery time. At this field, the electrical conductivity of HBC is significantly increased on CP adsorption which generates an electrical signal. Increasing the electric field to higher intensities is not favourable because of increasing recovery times, and decreasing it to lower intensities reduces the sensitivity of HBC. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| DOI: | 10.1002/aoc.4486 |
| الاتاحة: | http://dx.doi.org/10.1002/aoc.4486 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Faoc.4486 https://onlinelibrary.wiley.com/doi/pdf/10.1002/aoc.4486 |
| Rights: | http://onlinelibrary.wiley.com/termsAndConditions#vor |
| رقم الانضمام: | edsbas.5B8B575B |
| قاعدة البيانات: | BASE |
| DOI: | 10.1002/aoc.4486 |
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