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首页> 外文期刊>Applied Surface Science >Highly selective and reversible 2D PtX_2 (X = P, As) hazardous gas sensors: Ab-initio study
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Highly selective and reversible 2D PtX_2 (X = P, As) hazardous gas sensors: Ab-initio study

机译：高度选择性和可逆的2D PTX_2（X = P，AS）危险气体传感器：AB-Initio研究

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A first principles characterization has been conducted, in order to inspect the gas sensing mechanism of pentaPtX2 (X = P, As) monolayer, for carbon monoxide (CO), carbon dioxide (CO2), methane (CH4) and ammonia (NH3). Examining the electronic properties, the quantitative and selective nature of the sensing layer has been investigated. The absence of overlapping in projected density of states (PDOS) suggests physical adsorption of the gases by the monolayers. On the basis of Bader charge analysis, the study of charge transfer mechanism suggests that the charge transferred from penta-PtX2 (X = P, As) monolayer to the CO, CO2, CH4 and NH3, is responsible for the gas sensing. The reversibility of both the monolayers has been analysed by studying the relaxation time. In case of PtP2, good amount of reversibility with 0.59 milli-sec for CO and 0.23 milli-sec for NH3, has been observed. The adsorption energies for all the gases are evocative of physical adsorption. The proper amount of adsorption of CO and NH3 with both the sensing layers boasts of their gas sensing efficiency. The variation in the work function of PtP2 and PtAs2, in presence of CO2 is 0.14 eV and 0.17 eV, respectively, making them suitable selections as CO2 gas sensor. The selective nature of PtP2 monolayer towards NH3 was confirmed by analysing the deviation in the I-V characteristics of the monolayer. Based on our findings, both PtP2 and PtAs2 monolayer are potential gas sensors for CO, CO2 and NH3 and can be used to identify gas leaks in factories or manufacturing units.
机译：已经进行了第一个原理表征，以检查PentATX2（X = P，As）单层的气体传感机制，用于一氧化碳（CO），二氧化碳（CO 2），甲烷（CH 4）和氨（NH 3）。检查电子特性，已经研究了传感层的定量和选择性。在州（PDOS）的预测密度中没有重叠表明单层气体的物理吸附。在獾的收费分析的基础上，对电荷转移机制的研究表明，从Penta-ptx2（x = p，As）单层转移到Co，CO 2，CH 4和NH 3的电荷负责气体传感。通过研究放松时间来分析单层的可逆性。在PTP2的情况下，已经观察到良好的可逆性与0.59毫秒的CO和0.23毫秒用于NH 3的可逆性。所有气体的吸附能量都令人兴奋地对物理吸附。具有传感层的CO和NH3的适当吸附量具有它们的气体传感效率。 PTP2和PTAS的功函数的变化分别在CO 2存在下为0.14eV和0.17eV，使其适用于CO 2气体传感器。通过分析单层I-V特性的偏差来确认PTP2单层朝向NH 3的选择性性质。基于我们的研究结果，PTP2和PTAS2单层都是CO，CO2和NH3的潜在气体传感器，可用于识别工厂或制造单元中的气体泄漏。

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