Adsorption behavior of Co anchored on graphene sheets toward NO, SO2, NH3, CO and HCN molecules
Adsorption behavior of Co anchored on graphene sheets toward NO, SO2, NH3, CO and HCN molecules
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石墨烯片上Co对NO、SO2、NH3、CO和HCN分子的吸附行为
DOI：
10.1016/j.apsusc.2015.03.056
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发表时间：
2015-07
影响因子：
6.7
通讯作者：
Ma Dongwei
中科院分区：
文献类型：
--
作者：
Tang Yanan;Chen Weiguang;Li Chenggang;Pan Lijun;Dai Xianqi;Ma Dongwei
基于密度泛函理论（DFT）的第一性原理，研究了气体吸附对石墨烯与Co（Co-graphene）锚定体系的几何稳定性、电子结构和磁性的影响.单个Co吸附原子与原始石墨烯（Co/pri-graphene）的相互作用比与含有单个空位的石墨烯（Co/SV-graphene）的相互作用弱得多。Co掺杂剂为缺陷位点处的碳原子的悬挂键提供了更多的电子，并表现出更多的正电荷，这使得Co/SV-石墨烯与Co/pri-graphene相比更不容易被气体分子吸附。研究发现，吸附气体分子可以调控Co-石墨烯体系的电子结构和磁性。除NH3分子外，NO、SO2、CO、HCN等作为电子受体吸附在Co/pri-graphene上也表现出半导体性质。在气体分子中，NO分子的强吸附可以有效地调节Co-石墨烯体系的磁性。此外，Co/SV-石墨烯的稳定构型更有可能成为检测NO和SO2的气体传感器。实验结果表明，石墨烯片具有良好的原子级催化活性，有望在气体传感器和电子器件中发挥潜在的催化活性。
Based on the first-principles of density-functional theory (DFT), the effects of gas adsorption on the change in geometric stability, electronic structure and magnetic properties of graphene with anchored Co (Co–graphene) systems were investigated. A single Co adatom interacts much weaker with pristine graphene (Co/pri–graphene) than with the graphene containing a single vacancy (Co/SV–graphene). The Co dopant provides more electrons to the dangling bonds of carbon atom at defective site and exhibits more positive charges, which makes Co/SV–graphene less prone to be adsorbed by gas molecules in comparison to Co/pri–graphene. It is found that the electronic structure and magnetic properties of Co–graphene systems can be modulated by adsorbing gas molecules. Except the NH3molecule, the adsorbed NO, SO2, CO or HCN as electron acceptors on the Co/pri–graphene can exhibit semiconducting properties. Among the gas molecules, the strong adsorption of NO molecule can effectively regulate the magnetic properties of Co–graphene systems. Moreover, the stable configuration of Co/SV–graphene is more likely to be the gas sensor for detecting NO and SO2. The results validate that the reactivity of atomic-scale catalyst is supported on graphene sheets, which is expected to be potentially efficient in the gas sensors and electronic device.
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影响因子：
6.7
作者：
Lee, Youngbin;Lee, Sangho;Chung, Yong-Chae
通讯作者：
Chung, Yong-Chae
B、N、Al、S 掺杂石墨烯的气体吸附：理论研究
影响因子：
4
作者：
Dai, Jiayu;Yuan, Jianmin;Giannozzi, Paolo
通讯作者：
Giannozzi, Paolo
DOI：
10.1140/epjb/e2011-20225-8
发表时间：
2011-06
期刊：
The European Physical Journal B
影响因子：
--
作者：
Y. Zou;Feng Li;Zhonghua Zhu;Mingwen Zhao;X. G. Xu;X. Su
通讯作者：
Y. Zou;Feng Li;Zhonghua Zhu;Mingwen Zhao;X. G. Xu;X. Su
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
10.1039/c2cp41441d
发表时间：
2012-11
期刊：
Physical chemistry chemical physics : PCCP
影响因子：
--
作者：
Yanan Tang;Zongxian Yang;X. Dai
通讯作者：
Yanan Tang;Zongxian Yang;X. Dai