Revealing the Role of Surface Co-modification in Boosting the Gas Sensing Performance of and Theoretical Evidences
Revealing the Role of Surface Co-modification in Boosting the Gas Sensing Performance of and Theoretical Evidences
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揭示表面共修饰在提高气体传感性能中的作用和理论证据
DOI：
10.1016/j.snb.2020.128162
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Wang Xiaotian
中科院分区：
文献类型：
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作者：
Wu Jin;Ding Haojun;Chen Yanting;Wei Yaoming;Wu Zixuan;Wang Nan;Xie Xi;Shi Wenxiong;Wang Xiaotian
将银纳米粒子（NPs）和6-巯基己酸（MHA）共修饰的还原氧化石墨烯（RGO-Ag-MHA）设计用于室温（RT）下的超灵敏和高度可逆的NO2传感。由于银纳米粒子和MHA提供了大量的活性中心，增强了NO2的吸附，从而促进了NO2的吸附和电荷转移过程.因此，RGO-Ag-MHA表现出数量级更高的灵敏度和更低的检测限（LOD）对NO2比未修饰的RGO。这些实验观察得到了理论模拟的支持，因为密度泛函理论模拟表明，NO2在Ag NPs和MHA上的结合能分别是RGO上的2.03和10.9倍。分子动力学模拟表明，RGO-Ag-MHA对NO2的吸附密度是RGO的2倍. RGO-Ag-MHA NO2传感器显示出非常有竞争力的性能，包括灵敏度（53 ppm-1），异常低的理论检出限（3.5 ppb），良好的选择性，线性和重复性。这项工作不仅揭示了表面共修饰在决定石墨烯化学传感性能方面的作用，而且为制造适用于各种应用的高性能RT NO2传感器提供了可行的路线。
Silver nanoparticles (NPs) and 6-Mercaptohexanoic acid (MHA) co-modified reduced graphene oxide (RGO-Ag-MHA) is rationally designed for ultrasensitive and highly reversible NO2sensing at room temperature (RT). Due to the enhanced adsorption of NO2on the abundant active sites provided by Ag NPs and MHA, both the NO2adsorption and charge transfer processes are promoted. Consequently, the RGO-Ag-MHA exhibits orders of magnitude higher sensitivity and much lower limit of detection (LOD) toward NO2than the unmodified RGO. These experimental observations are supported by theoretical simulations, as density functional theory simulation reveals that the binding energy of NO2on Ag NPs and MHA is 2.03 and 10.9 times higher than that on RGO, respectively. Furthermore, molecular dynamics simulation indicates the adsorbed NO2density on RGO-Ag-MHA is twofold higher than that on RGO. The RGO-Ag-MHA NO2sensor displays very competitive performance, including ultrahigh sensitivity (53 ppm-1), exceptional low theoretical LOD (3.5 ppb), excellent selectivity, linearity and repeatability. This work not only unveils the role of surface co-modification in dictating the chemical sensing performance of graphene, but also provides a feasible route to fabricate high-performance, RT NO2sensors for various applications.