The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2

Abstract

Motivated by the recent realization of cluster-assembled nanomaterials as gas sensors, first-principles calculations are carried out to explore the stability and electronic properties of Zn12O12 cluster-assembled nanowires and the adsorption behaviors of environmental gases on the Zn12O12-based nanowires, including CO, NO, NO2, SO2, NH3, CH4, CO2, O2 and H2. Our results indicate that the ultrathin Zn12O12 cluster-assembled nanowires are particularly thermodynamic stable at room temperature. The CO, NO, NO2, SO2, and NH3 molecules are all chemisorbed on the Zn12O12-based nanowires with reasonable adsorption energies, but CH4, CO2, O2 and H2 molecules are only physically adsorbed on the nanowire. The electronic properties of the Zn12O12-based nanowire present dramatic changes after the adsorption of the NO and NO2 molecules, especially their electric conductivity and magnetic properties, however, the other molecules adsorption hardly change the electric conductivity of the nanowire. Meanwhile, the recovery time of the nanowire sensor at T = 300 K is estimated at 1.5 μs and 16.7 μs for NO and NO2 molecules, respectively. Furthermore, the sensitivities of NO and NO2 are much larger than that of the other molecules. Our results thus conclude that the Zn12O12-based nanowire is a potential candidate for gas sensors with highly sensitivity for NO and NO2.

Heterofullerene MC59 (M = B, Si, Al) as Potential Carriers for Hydroxyurea Drug Delivery

“…Generally, the energetic threshold separating the adsorption energy of physisorption and chemisorption is about 0.5 eV per adsorbed species [ 47 ]. Due to the relatively more considerable adsorption energy, the interaction between the HU and the MC 59 should be chemisorption [ 5 , 6 , 7 , 8 ]. It can be seen that the HU-AlC 59 mixture has the largest adsorption energy and is the most stable one among the three complexes.…”

“…Although this formula is derived for intrinsic semiconductor, it has also been widely employed to study the potential applications of nanomaterials in gas sensing [ 5 , 6 , 7 , 8 , 49 , 50 ] and drug detection [ 16 , 22 ]. Take the Al-doped ZnO nanostructure (AZO) for CO chemical sensors for example [ 51 , 52 ].…”

“…Nanomaterials, such as C 60 and its derivatives, have become increasingly important in gas sensors and biomedicine, especially in the field of drug delivery [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 ]. As the routine methods of drug administration, which suffered from the problems of lacking target specificity and unavoidable side effects, are in great need of improvement [ 9 ], much efforts have been done to develop new drug delivery systems based on nanomaterials.…”

Modeling Nucleation and Growth of ZnO Nanoparticles in a Low Temperature Plasma by Reactive Dynamics

“…Since the beginning of nanoscience and nanotechnology, zinc oxide has attracted strong interest in the scientific community for a variety of novel properties exhibited at the nanoscale due to quantum confinement effects. − In fact, 2D (ultrathin films), , 1D (nanowires), , and 0D (nanoparticles, NPs) , can find several applications in relevant technological fields like the design of photovoltaic and photocatalytic materials, , sensors, − and piezoelectric devices, , just to cite some. Furthermore, nontoxicity, biocompatibility, and low-cost have encouraged medical applications for drug-delivering and cancer therapy as ZnO NPs can be used as efficient generators of ROS (Reactive Oxygen Species) able to kill cancer cells …”

CO oxidation mediated by Al‐doped ZnO nanoclusters: A first‐principles investigation

“…The Al was chosen as a dopant because it is one of the most prevalent metallic elements in the Earth's crust, with potential uses in electrical and microelectronic devices. It is frequently used as a dopant in different carbon [59], boron nitride [60,61], and transition metal nanostructures [62], where it induces numerous distinct structural and electrical properties. To that goal, density functional theory (DFT) computations are used to thoroughly elucidate the adsorption of CO and O 2 molecules on Al-doped (Zn 12 O 12 ) n=1À4 nanoclusters.…”