Interaction of nitrotyrosine with aluminum nitride nanostructures: A density functional approach

Rostami, Zahra; Maskanati, Maryam; Khanahmadzadeh, Salah; Dodangi, Mohammad; Nouraliei, Milad

doi:10.1016/j.physe.2019.113735

Cited by 16 publications

(1 citation statement)

References 43 publications

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“…Thus, monitoring and controlling such pollutant is essential to prevent environmental disasters. Therefore, the importance of environmental gas monitoring and controlling is now recognized as an important area and many research works have been focused on development of suitable gassensitive materials for continuous monitoring and setting off alarms for hazardous chemical vapors present beyond specified levels [24][25][26][27]. Carbon monoxide (CO) is known to be extremely harmful to the human body and also a main cause of air pollution; therefore, effective methods are highly demanded to monitor and suppress it to atmospheric environmental measurements and controls [28].…”

Section: Introductionmentioning

confidence: 99%

Selective Adsorption Function of B16C16 Nano-Cage for H2O, CO, CH4 and NO2

et al. 2020

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The interactions between boron carbide (BC) nanocluster of B16C16 and H2O, NO2, CO, and CH4 small molecules were investigated by using density functional theory (DFT) computations to exploit the structural and electronic properties of the adsorbate/cluster complexes. The calculated adsorption energies of the most stable states are -16.6, -0.17, -1.28, -0.18 eV for NO2, CO, H2O, and CH4 molecules, respectively. Meanwhile, the interactions between CO and CH4 molecules and the cluster induce dramatic changes to the cluster electronic properties so that the molecular orbital (HOMO/LUMO) gap of cluster decreased its original value. It was shown that the phenomenon leads to an increment in the electrical conductivity of the cluster at a definite temperature. Furthermore, it is revealed that the adsorptions of NO2 and H2O molecules have no significant effects on the electronic properties of the cluster. Thus, this work suggests that the investigated B16C16 nano-cage could work as a selective gas sensor device towards CO, CH4, NO2 and H2O molecules. Original Res earch Arti cle http://www.ajchem-b.com Fig. 1. Geometrical presentations of pristine and small-molecule decorated B16C16 nano-clusters. Interacting distances are shown in Å.

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