Jing-xiang Zhao

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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)
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)
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)
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)
By performing density functional theory (DFT) calculations, we study the oxidation of monovacancies in hexagonal boron nitride (h-BN) sheet by oxygen molecules. In particular, the changes in structural, electronic, and magnetic properties of defective h-BN sheet are mainly addressed. The results indicate that the local magnetic moments of h-BN sheet would(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)
Recently, capturing or transforming greenhouse gases, such as CO(2) and N(2)O, have attracted considerable interest from the perspective of environmental protection. In the present work, by studying CO(2) and N(2)O adsorption on pristine and calcium (Ca)-decorated fullerenes (C(60)) with density functional theory (DFT) methods, we have evaluated the(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)