Ab initio study of the NO2 and SO2 adsorption on Al12N12 nano-cage sensitized with gallium and magnesium
Ab initio study of the NO2 and SO2 adsorption on Al12N12 nano-cage sensitized with gallium and magnesium
复制标题
DOI：
10.1016/j.commatsci.2013.07.011
复制
发表时间：
2013-11
影响因子：
3.3
通讯作者：
A. Soltani;Shima Ghafouri Raz;M. R. Taghartapeh;A. Moradi;R. Mehrabian
中科院分区：
文献类型：
--
作者：
A. Soltani;Shima Ghafouri Raz;M. R. Taghartapeh;A. Moradi;R. Mehrabian
各种气体的化学吸附，即，通过第一性原理计算研究了NO2和SO2气体在纯Al_（12）N_（12）、Ga和Mg掺杂Al_（12）N_（12）外侧壁上的扩散。NO2和SO2在Al12N12上最稳定构型的吸附能分别为−1.28和−2.77 eV。我们的理论研究表明，在Ga和Mg掺杂的Al_（12）N_（12）中，SO_2和NO_2的存在导致了Al_（12）N_（12）的结构和电子性质的显著变化.计算结果表明，气体分子在Ga和Mg掺杂的Al_（12）N_（12）表面上的相互作用揭示了NO_2和SO_2分子的化学吸附导致的电荷从纳米笼转移到纳米笼上的现象.此外，Mg掺杂的Al_（12）N_（12）团簇对SO_2和NO_2的存在具有很高的灵敏度。
The chemisorption of various gases, i.e., NO2and SO2gases, upon the outer sidewalls of the pure, Ga-, and Mg-doped Al12N12have been investigated via first-principles calculations. The estimated adsorption energies corresponding to the most stable configurations of NO2and SO2on Al12N12are equal to −1.28 and −2.77 eV, respectively. Our theoretical investigation demonstrates that the presence of SO2and NO2on the Ga- and Mg-doped Al12N12lead to significant changes in the structural and electronic properties of the Al12N12. Our calculations show that the interactions of gas molecules on the surface of Ga- and Mg-doped Al12N12reveal significant charges transfer from nano-cage to the NO2and SO2attributed to chemical adsorptions of these molecules. Besides, the Mg-doped Al12N12cluster has high sensitivity to the presence of SO2and NO2molecules.