Nitrogen dioxide and ammonia gas molecules interaction studies on phosphorene nanosheet — a DFT investigation

Abstract

The adsorption behaviour of hazardous gas molecules, namely nitrogen dioxide (NO 2 ) and ammonia (NH 3 ), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we have introduced the passivation of hydrogen and fluorine at the terminated edge. The structural solidity of both hydrogen and fluorine passivated PNS is verified in terms of formation energy. The main objective of this research work is to probe NO 2 and NH 3 gases using PNS as a base sensing material. The adsorption of various preferential adsorption sites of these gas molecules is studied in accordance with the average HOMO-LUMO gap changes, natural-bond-orbital (NBO) charge transfer, HOMO-LUMO gap, and adsorption energy. Notably, the negative value of adsorption energy is found upon the adsorption of NO 2 and NH 3 on PNS and it is in the range of −1.36 to −2.45 eV. The findings of the present research work recommend that the hydrogenated and fluorinated PNS can be effectively used as a chemical sensor against NO 2 and NH 3 molecules.

Edge-Hydrogenated Germanene by Electrochemical Decalcification-Exfoliation of CaGe2: Germanene-Enabled Vapor Sensor

“…The use of 2D materials has been widely explored to detect VOCs and gases, where the intrinsic electrical conductivity , (charge transfer and band gap value) of the materials was considered. For instance, several investigations describe the influence of volatile molecules on 2D surfaces such as metal nanoparticles, metal oxides nanostructures, − MoS 2 , WS 2 , BN, graphene, ,− silicene, or phosphorene. − Recently, hydrogenated germanene as a 2D graphene analog has been rightly considered for gas sensing, yet based on the theoretical study . To date, the only research shows the ability of germanene to detect toxic NH 3 , NO 2 , and SO 2 gas molecules, in particular NO 2 gas, due to its strongest interaction with the germanene (adsorption energy is 273.72 meV) and highest charge transfer value.…”

Detection of odor quality and ripening stage of Mangifera indica L. by graphdiyne nanosheet - a DFT outlook

“…Further, for all the possible interaction sites from 1-Gdn to 4-Gdn, the E g deviates from 0.51 for pristine Gdn-NS to 0.12, 0.38, 0.32 and 0.54 eV for the corresponding adsorption sites. Comparatively, more variation is noticed upon the interaction of ethyl butanoate, which confirms that the fruit is in overripened stage [58,59]. In the case of positions 2-Gdn, 3-Gdn and 4-Gdn, not much deviation is found upon the interaction of myrcene, (E,Z,Z)-1,3,4,8-undecatetraene and γ-octalactone on Gdn-NS, which means that the mango fruits are in ripening stage.…”

Edge-Hydrogenated Germanene by Electrochemical Decalcification-Exfoliation of CaGe2: Germanene-Enabled Vapor Sensor

“…For instance, several investigations describe the influence of volatile molecules on 2D surfaces such as metal nanoparticles, metal oxides nanostructures, [62][63][64] MoS2, 65 WS2, 66 BN, 67 graphene, 60,[68][69][70] silicene, 71 phosphorene. [72][73][74][75][76] Recently hydrogenated germanene as a 2D graphene analog has been rightly considered for gas sensing yet based on the theoretical study. 10 To date, the only research shows the ability of germanene to detect toxic NH3, NO2, and SO2 gas molecules, in particular NO2 gas, due to its strongest interaction with the germanene (adsorption energy is 273.72 meV) and highest charge transfer value.…”