Potential application of doped hexa-peri-hexabenzocoronene as NH3 gas sensor: a computational investigation

Javadi, Nabi; Vatanparast, Morteza

doi:10.1007/s11224-018-1076-6

Cited by 2 publications

(2 citation statements)

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“…As a comparison, Javadi and Vatanparast have investigated the adsorption of NH 3 on pristine and Al‐doped HBCs using the B3LYP/6‐31G(d) method . They showed that the NH 3 molecule adsorbs on the surface of HBC via its H atoms with adsorption energy of about −0.06 kcal mol −1 , indicating very weak interaction compared to the CP molecule.…”

Section: Resultsmentioning

confidence: 99%

“…As a comparison, Javadi and Vatanparast have investigated the adsorption of NH 3 on pristine and Al-doped HBCs using the B3LYP/6-31G(d) method. [62] They showed that the NH 3 molecule adsorbs on the surface of HBC via its H atoms with adsorption energy of about −0.06 kcal mol −1 , indicating very weak interaction compared to the CP molecule. Similar to our results, NH 3 gas cannot affect the electronic properties of HBC, and the Al-doping process significantly increases the blue, more positive than 0.015; green, between 0.015 and 0; yellow, between 0 and − 0.015; red, more negative than −0.015 adsorption energy of NH 3 to −13.11 kcal mol −1 .…”

Section: Interaction Between Cp and Al-hbcmentioning

confidence: 99%

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The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

Hosseinian

Gharachorloo

Lighvani

et al. 2018

Applied Organom Chemis

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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.

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Section: Resultsmentioning

confidence: 99%

Section: Interaction Between Cp and Al-hbcmentioning

confidence: 99%