C54Si6 heterofullerene as a potential gas sensor for CO, NO, and HCN detection
C54Si6 heterofullerene as a potential gas sensor for CO, NO, and HCN detection
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C54Si6 异富勒烯作为 CO、NO 和 HCN 检测的潜在气体传感器
DOI：
10.1039/c6ra17834k
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发表时间：
2016-09
期刊：
影响因子：
3.9
通讯作者：
Cui, Hongling
中科院分区：
文献类型：
--
作者：
Zhou, Qingxiao;Su, Xiangying;Li, Tongwei;Cui, Hongling
基于密度泛函理论计算，研究了CO、NO和HCN分子在C54Si6杂化富勒烯上的吸附，以开发其作为气体传感器的潜在应用。C54Si6杂富勒烯有两个高度稳定的异构体(命名为异构体-1和异构体-2)。我们发现有毒的CO、NO和HCN分子被化学吸附在异构体-1上，具有中等的吸附能和明显的电荷转移。异构体-1的电子性质受CO、NO和HCN吸附的影响很大，尤其是其电导率。C54Si6杂富勒烯的异构体-1(即最稳定的构型)在室温下对CO、NO和HCN的恢复时间较短，表明C54Si6杂富勒烯的异构体-1(即最稳定的构型)应该是一种良好的CO、NO和HCN传感器。类似的分析表明，C54Si6杂富勒烯的异构体-2是一种潜在的高效检测NO的气敏元件。
The adsorption of CO, NO, and HCN molecules on the C54Si6 heterofullerene is investigated on the basis of density functional theory calculations to exploit its potential applications as a gas sensor. The C54Si6 heterofullerene has two highly stable isomers (named isomer-1 and isomer-2). We find that the toxic CO, NO, and HCN molecules are chemically adsorbed on isomer-1 with moderate adsorption energies and apparent charge transfer. The electronic properties of isomer-1 are significantly influenced by the CO, NO, and HCN adsorption, especially its electric conductivity. The recovery time of the isomer-1 sensor for CO, NO, and HCN at room temperature is estimated to be short due to the medium (optimal) adsorption energies, indicating that isomer-1 (i.e. the most stable configuration) of C54Si6 heterofullerene should be a good CO, NO, and HCN sensor. Similar analysis indicates that the isomer-2 of C54Si6 heterofullerene is a potential efficient gas sensor for NO detection.
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影响因子：
9.5
作者：
K. Suematsu;Yuka Shin;Z. Hua;Kohei Yoshida;M. Yuasa;T. Kida;K. Shimanoe
通讯作者：
K. Suematsu;Yuka Shin;Z. Hua;Kohei Yoshida;M. Yuasa;T. Kida;K. Shimanoe
影响因子：
--
作者：
E. Zahedi;Ahmad Seif;T. S. Ahmadi
通讯作者：
E. Zahedi;Ahmad Seif;T. S. Ahmadi
影响因子：
3.3
作者：
A. Soltani;Shima Ghafouri Raz;M. R. Taghartapeh;A. Moradi;R. Mehrabian
通讯作者：
A. Soltani;Shima Ghafouri Raz;M. R. Taghartapeh;A. Moradi;R. Mehrabian
影响因子：
2.9
作者：
Li, Qiao-Zhi;Zheng, Jia-Jia;Zhao, Xiang
通讯作者：
Zhao, Xiang
DOI：
10.1021/jp058094s
发表时间：
2005-05
期刊：
The journal of physical chemistry. A
影响因子：
--
作者：
M. Matsubara;C. Massobrio
通讯作者：
M. Matsubara;C. Massobrio