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Adsorption and sensing behaviors of SF_6 decomposed species on Ni-doped C_3N monolayer: A first-principles study

机译：镍掺杂的C_3N单层膜对SF_6分解物种的吸附和传感行为：原理研究

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摘要

To give a first insight into the transition metal (TM) doped C3N monolayer for application of chemical gas sensors, we using first-principles theory in this paper investigated the adsorption performance of Ni-doped C3N (Ni-C3N) monolayer upon three SF6 decomposed species, including SO2, SOF2, and SO2F2. We first analyzed the stability of Ni-doping on the C3N monolayer where two sites were considered, namely the N-vacancy and C-vacancy site. It is found that N-vacancy would be the preferred site with higher binding energy for anchoring Ni atom, which is thereafter defined as the model to perform the adsorption processes. The results of gas adsorption indicated that Ni-C3N monolayer possesses strong adsorption ability towards three gaseous molecules, making them stably adsorbed on the Ni site with strong chemical bonds. Besides, the analyses of band structure and density of state (DOS) not only verify these findings but also expound the underlying mechanism for gas sensing using Pd-C3N monolayer. In addition, the analysis of the optical property for Ni-C3N monolayer suggests its potential to be optical gas nanosensors based on ultraviolet spectrum method. Our calculations would be meaningful to explore the chemical sensing application of Ni-C3N monolayer as a novel member in the sensor family.
机译：为了初步了解掺杂过渡金属（TM）的C3N单层在化学气体传感器中的应用，我们使用第一原理理论研究了掺Ni的C3N（Ni-C3N）单层在三种SF6分解后的吸附性能。物种，包括SO2，SOF2和SO2F2。我们首先分析了考虑两个位点（即N空位和C空位）的C3N单层Ni掺杂的稳定性。发现N-空位将是具有较高结合能的优选位点，用于锚定Ni原子，此后被定义为进行吸附过程的模型。气体吸附结果表明，Ni-C3N单层膜对三个气态分子具有较强的吸附能力，使它们稳定地吸附在具有强化学键的Ni位置上。此外，对能带结构和态密度（DOS）的分析不仅证实了这些发现，而且还阐明了使用Pd-C3N单层进行气体传感的潜在机理。此外，对Ni-C3N单层光学性质的分析表明，其潜在用途是基于紫外光谱法的光学气体纳米传感器。我们的计算对于探索Ni-C3N单层作为传感器家族中的新型成员的化学传感应用将是有意义的。

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  • 来源
    《Applied Surface Science》 |2020年第may15期|145759.1-145759.7|共7页
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  • 作者单位

    Southwest Univ Coll Artificial Intelligence Chongqing 400715 Peoples R China|Chongqing Univ State Key Lab Power Transmiss Equipment & Syst Se Chongqing 400044 Peoples R China;

    Xi An Jiao Tong Univ Educ Minist Modern Design & Rotor Bearing Syst Key Lab Xian 710049 Peoples R China;

    Southwest Univ Coll Artificial Intelligence Chongqing 400715 Peoples R China;

    Southwest Univ Sci & Technol Sch Informat Engn Mianyang 621010 Sichuan Peoples R China;

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  • 正文语种 eng
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  • 关键词

    Ni-C3N monolayer; First-principles theory; SF6 decomposed species;

    机译：Ni-C3N单层;第一性原理;SF6分解物种;

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