Maziar Noei, Vali Zare-Shahabadi, Seyedeh Najmeh Razi. Selective Sensing Characteristics of Ca Doped BeO Nano-sized Tube toward H2O and NH3[J]. Chinese Journal of Chemical Physics , 2013, 26(5): 612-616. doi: 10.1063/1674-0068/26/05/612-616
Citation: Maziar Noei, Vali Zare-Shahabadi, Seyedeh Najmeh Razi. Selective Sensing Characteristics of Ca Doped BeO Nano-sized Tube toward H2O and NH3[J]. Chinese Journal of Chemical Physics , 2013, 26(5): 612-616. doi: 10.1063/1674-0068/26/05/612-616

Selective Sensing Characteristics of Ca Doped BeO Nano-sized Tube toward H2O and NH3

doi: 10.1063/1674-0068/26/05/612-616
  • By means of density functional calculations, the structural and electronic properties of chem-ical modification of pristine and Ca-doped BeO nanotubes were investigated with NH3 and H2O molecules. It was found that the NH3 and H2O molecules can be adsorbed on the Be atom of the tube sidewall with the adsorption energies of about 36.1 and 39.0 kcal/mol, respectively. Density of states analysis shows that the electronic properties of the BeONT are slightly changed after the adsorption processes. Substitution of a Be atom in the tube surface with a Ca atom increases the adsorption energies by about 7.4 and 14.7 kcal/mol for NH3 and H2O, respectively. Unlike the pristine tube, the electronic properties of Ca-doped BeONT are sensitive to NH3 and H2O molecules. Also, the Ca-doped tube is much more sensitive to H2O molecule than NH3 one.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1578) PDF downloads(1259) Cited by()

Proportional views
Related

Selective Sensing Characteristics of Ca Doped BeO Nano-sized Tube toward H2O and NH3

doi: 10.1063/1674-0068/26/05/612-616

Abstract: By means of density functional calculations, the structural and electronic properties of chem-ical modification of pristine and Ca-doped BeO nanotubes were investigated with NH3 and H2O molecules. It was found that the NH3 and H2O molecules can be adsorbed on the Be atom of the tube sidewall with the adsorption energies of about 36.1 and 39.0 kcal/mol, respectively. Density of states analysis shows that the electronic properties of the BeONT are slightly changed after the adsorption processes. Substitution of a Be atom in the tube surface with a Ca atom increases the adsorption energies by about 7.4 and 14.7 kcal/mol for NH3 and H2O, respectively. Unlike the pristine tube, the electronic properties of Ca-doped BeONT are sensitive to NH3 and H2O molecules. Also, the Ca-doped tube is much more sensitive to H2O molecule than NH3 one.

Maziar Noei, Vali Zare-Shahabadi, Seyedeh Najmeh Razi. Selective Sensing Characteristics of Ca Doped BeO Nano-sized Tube toward H2O and NH3[J]. Chinese Journal of Chemical Physics , 2013, 26(5): 612-616. doi: 10.1063/1674-0068/26/05/612-616
Citation: Maziar Noei, Vali Zare-Shahabadi, Seyedeh Najmeh Razi. Selective Sensing Characteristics of Ca Doped BeO Nano-sized Tube toward H2O and NH3[J]. Chinese Journal of Chemical Physics , 2013, 26(5): 612-616. doi: 10.1063/1674-0068/26/05/612-616

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return