N掺杂锯齿状五石墨烯纳米带边缘小分子吸附的从头算研究

IF 1.2 Q3 PHYSICS, MULTIDISCIPLINARY Papers in Physics Pub Date : 2021-05-11 DOI:10.4279/PIP.130003

T. T. Nguyen, L. V. Thuan, Tran Yen Mi

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引用次数: 1

摘要

采用第一性原理方法研究了有毒气体分子一氧化碳（CO）、二氧化碳（CO2）和氨（NH3）在N掺杂锯齿状五石墨烯纳米带（N:SPNNR）边缘的吸附。在密度泛函理论（DFT）的基础上，我们研究了吸附在N：SSPGNRs上的CO、CO2和NH3的吸附构型、吸附能、电荷转移和电子性质。我们发现CO和CO2在N:SPNNR的边缘被化学吸附，而NH3被物理吸附。还使用非平衡格林函数（NEGF）方法研究了电流-电压（I–V）特性。气体分子可以改变基于N:SSPGNRs的设备的电流。结果表明，使用N：SSPGNRs检测这些有毒气体分子的潜力。

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An ab initio study of small gas molecule adsorption on the edge of N-doped sawtooth penta-graphene nanoribbons

Adsorption of the toxic gas molecules carbon monoxide (CO), carbon dioxide (CO2) and ammonia (NH3) on the edge of N-doped sawtooth penta-graphene nanoribbons (N:SSPGNRs) was studied using first-principles methods. Basing our study on density functional theory (DFT), we investigated adsorption configurations, adsorption energy, charge transfer, and the electronic properties of CO-, CO2and NH3adsorbed onto N:SSPGNRs. We found that CO and CO2 are chemisorbed on the edge of N:SSPGNR, while NH3 is physisorbed. Current-voltage (I–V) characteristics were also investigated using the non-equilibrium Green’s function (NEGF) approach. Gas molecules can modify the current of a device based on N:SSPGNRs. The results indicate the potential of using N:SSPGNRs for detection of these toxic gas molecules.

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Papers in Physics PHYSICS, MULTIDISCIPLINARY-

CiteScore

1.90

自引率

0.00%

发文量

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