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Density functional theory calculations are used to study the healing process of a defective CNT (i.e. (8,0) CNT) by CO molecules. The healing undergoes three evolutionary steps: 1) the chemisorption of the first CO molecule, 2) the incorporation of the C atom of CO into the CNT, accompanied by the adsorption of the leaving O atom on the CNT surface, 3) the(More)
The pristine boron nitride nanotube (BNNT) exhibits a poor chemical reactivity to some adsorbates, thus greatly limiting its application for the gas sensor. In the present work, using density functional theory (DFT) methods, we put forward a novel strategy to enhance the sensitivity of BNNT to nitrogen dioxide (NO2) by the encapsulation of a single Fe atom(More)
Chemical functionalization of the boron nitride nanotube (BNNT) allows a wider flexibility in engineering its electronic and magnetic properties as well as chemical reactivity, thus making it have potential applications in many fields. In the present work, the encapsulation of 13 different Pd(3)M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Pt, and Au)(More)
Detection of carbon dioxide (CO2) is very important in environmental, biological, and industrial processes. Recent experiment showed that carbon nanotubes can act as chemical sensors for detecting certain gaseous molecules such as NH3, NO2, and O2. Unfortunately, the intrinsic stability of CO2 makes its sensing by CNTs unsuccessful due to the rather weak(More)
The recent study has shown that the point defects formed under electron irradiation in the boron nitride nanotubes (BNNTs) are primarily BN divacancies. In the present work, we explore the properties of BNNTs with divacancies and estimate their surface reactivity toward various adsorbates through density functional theory calculations. Divacancies in BNNTs(More)
Density functional theory (DFT) calculations were performed on the NO reduction on the silicon (Si)-doped graphene. The results showed that monomeric NO dissociation is subject to a high barrier and large endothermicity and thus is unlikely to occur. In contrast, it was found that NO can easily be converted into N2O through a dimer mechanism. In this(More)
Chemical functionalization of graphene provides a promising route to improve its solubility in water and organic solvents as well as modify its electronic properties, thus significantly expanding its potential applications. In this article, by using density functional theory (DFT) methods, we have studied the effects of the chemical functionalization of(More)
Recently, the grafting of polymer chains onto nanotubes has attracted increasing attention as it can potentially be used to enhance the solubility of nanotubes and in the development of novel nanotube-based devices. In this article, based on density functional theory (DFT) calculations, we report the formation of trans-polyacetylene on single-walled(More)
Exploring and evaluating the potential applications of two-dimensional graphene is an increasingly hot topic in graphene research. In this paper, by studying the adsorption of NO, N(2)O, and NO(2) on pristine and silicon (Si)-doped graphene with density functional theory methods, we evaluated the possibility of using Si-doped graphene as a candidate to(More)
Whether adsorbates might effectively lower the ionization potential (IP) of open-ended boron nitride nanotubes (BNNTs) in order to design BNNTs based on flat-panel display devices is an unanswered question. In the present work, through density functional theory (DFT) calculations we present the first attempt on the effects of O(2) and H(2)O adsorption on(More)