Gas Sensing Analysis of Ag-Decorated Graphene for Sulfur Hexafluoride Decomposition Products Based on the Density Functional Theory.
Gas Sensing Analysis of Ag-Decorated Graphene for Sulfur Hexafluoride Decomposition Products Based on the Density Functional Theory.
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基于密度泛函理论的银修饰石墨烯六氟化硫分解产物气敏分析
DOI：
10.3390/s16111830
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发表时间：
2016-11-01
期刊：
影响因子：
--
通讯作者：
Zeng H
中科院分区：
文献类型：
--
作者：
Zhang X;Huang R;Gui Y;Zeng H
六氟化硫（SF6）分解产物的检测是诊断气体绝缘设备早期潜伏性绝缘故障的最佳方法之一，通过发现早期潜伏性故障可以有效避免突发事故的发生。近年来，功能化石墨烯作为一种气敏材料被报道在气敏领域显示出良好的应用前景。因此，基于密度泛函理论（DFT），对本征石墨烯（Int-graphene）和功能化石墨烯基材料银装饰石墨烯（Ag-graphene）对SF6分解产物（包括SO2F2、SOF2和SO2）的气敏性能进行了计算分析。我们深入研究了气体分子（SO2F2、SOF2、SO2）和双气体分子（2SO2F2、2SOF2、2SO2）在Ag-石墨烯上吸附过程的一系列气敏特性参数，包括吸附能、净电荷转移、电子态密度以及最高和最低未占分子轨道。结果表明，Ag原子显着增强了石墨烯的电化学反应活性，体现在吸附过程中电导率的变化。 SO2F2和SO2气体分子在Ag-石墨烯上呈现化学吸附，吸附强度为SO2F2>SO2，而SOF2在Ag-石墨烯上的吸附为物理吸附。因此，我们得出结论，Ag-石墨烯对SO2F2表现出良好的选择性和高灵敏度。研究结果可为探索Ag-石墨烯材料在基于检测SF6分解产物来监测SF6绝缘设备绝缘状态的实验中提供有益的指导。
Detection of decomposition products of sulfur hexafluoride (SF6) is one of the best ways to diagnose early latent insulation faults in gas-insulated equipment, and the occurrence of sudden accidents can be avoided effectively by finding early latent faults. Recently, functionalized graphene, a kind of gas sensing material, has been reported to show good application prospects in the gas sensor field. Therefore, calculations were performed to analyze the gas sensing properties of intrinsic graphene (Int-graphene) and functionalized graphene-based material, Ag-decorated graphene (Ag-graphene), for decomposition products of SF6, including SO2F2, SOF2, and SO2, based on density functional theory (DFT). We thoroughly investigated a series of parameters presenting gas-sensing properties of adsorbing process about gas molecule (SO2F2, SOF2, SO2) and double gas molecules (2SO2F2, 2SOF2, 2SO2) on Ag-graphene, including adsorption energy, net charge transfer, electronic state density, and the highest and lowest unoccupied molecular orbital. The results showed that the Ag atom significantly enhances the electrochemical reactivity of graphene, reflected in the change of conductivity during the adsorption process. SO2F2 and SO2 gas molecules on Ag-graphene presented chemisorption, and the adsorption strength was SO2F2 > SO2, while SOF2 absorption on Ag-graphene was physical adsorption. Thus, we concluded that Ag-graphene showed good selectivity and high sensitivity to SO2F2. The results can provide a helpful guide in exploring Ag-graphene material in experiments for monitoring the insulation status of SF6-insulated equipment based on detecting decomposition products of SF6.
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DOI：
10.3390/s120709375
发表时间：
2012
期刊：
Sensors (Basel, Switzerland)
影响因子：
--
作者：
Zhang X;Yang B;Wang X;Luo C
通讯作者：
Luo C
影响因子：
64.8
作者：
Stankovich, Sasha;Dikin, Dmitriy A.;Ruoff, Rodney S.
通讯作者：
Ruoff, Rodney S.
DOI：
10.1109/94.841815
发表时间：
2000-04-01
影响因子：
3.1
作者：
Beyer, C;Jenett, H;Klockow, D
通讯作者：
Klockow, D
影响因子：
6.7
作者：
Zhang, Xiaoxing;Gui, Yingang;Dai, Ziqiang
通讯作者：
Dai, Ziqiang
石墨烯和杂原子掺杂石墨烯吸附二氧化硫：第一性原理研究
影响因子：
1.6
作者：
Shao, Li;Chen, Guangde;Niu, Haibo
通讯作者：
Niu, Haibo