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    Item type:Publication, Access status: without files ,
    SnSe₂ monolayer is a promising Na host material : a DFT study
    (Elsevier, 2021-12-01)
    Butt, Mehwish Khalid
    ;
    Dinh, Van An
    ;
    Zeeshan, Hafiz Muhammad
    ;
    Yang, Zhao
    ;
    Wang, Shuanhu
    Na ion batteries (SIBs) have attained tremendous consideration due to their environmental friendliness, natural abundance and low costs. In this study, the electronic and electrochemical characteristics of SnSe₂ monolayer for SIBs are investigated by using first principle calculations. The electronic structure of 2D SnSe₂ exhibit semiconducting character with band gap of 0.85 eV and 1.4 eV by using PBE-GGA and HSE06 schemes, respectively. Our computation revealed that Na adsorbed SnSe₂ system demonstrate metallic characteristics. With rise of Na loading, the electronic conductivity of the host materials upsurges. An average open circuit voltage (OCV) of 0.662 V is perceived with Na storage capacity of 387 mAhg−1. This capacity is greater than the commercial anode materials (i.e. graphite has storage capacity of 372 mAhg−1 and 273 mAhg−1 for LIBs and KIBs, respectively). Furthermore, a significantly low activation energy (104 meV) for Na diffusion on the SnSe₂ monolayer surface is obtained. Hence, these outcomes suggest that SnSe2 monolayer is a potential applicant for SIBs.
    Publicationtype: Journal Article
      7
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    Item type:Publication, Access status: without files ,
    Individual CdS-covered aerographite microtubes for room temperature VOC sensing with high selectivity
    (2019-09)
    Ghimpu, Lidia
    ;
    Lupan, Oleg
    ;
    Postica, Vasile
    ;
    Strobel, Julian
    ;
    Kienle, Lorenz
    The synthesis of new nanomaterials with a large surface-to-volume ratio is of high interest for sensing applications, and especially for gas sensors with high performances. In this work, a thin layer of CdS is deposited onto tubular graphitic/aerographite microstructures using RF magnetron sputtering for further integration into sensing devices using a FIB/SEM system. The quality of the deposited layers as well as microstructural features were analyzed by transmission electron microscopy and energy dispersive X-ray spectroscopy. The gas sensing measurements at room temperature demonstrated the excellent sensing properties towards vapors of volatile organic compounds (VOCs), such as ethanol, acetone, 2-propanol and n- butanol. The superior properties were attributed to the nanometer thickness (20–30 nm)and high surface-to-volume ratio of CdS thin layers as a result of the tubular structure of wrinkled Aerographite (AG). This causes a big number of gas sensitive potential barriers between particles, resulting in a high sensor response. This makes mesoporous graphitic/aerographite microtubes ideal construction blocks for the formation of hybrid materials and for their use in gas sensing applications. The presented strategy can be also applied to other materials with high performance gas sensing properties.
    Publicationtype: Journal Article
      190