CO2 adsorption on single-walled boron nitride nanotubes containing vacancy defects
CO2 adsorption on single-walled boron nitride nanotubes containing vacancy defects
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DOI：
10.1039/c4ra17336h
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发表时间：
2015-03
期刊：
影响因子：
3.9
通讯作者：
Edson N. C. Paura;W. F. Cunha;L. Roncaratti;J. Martins;G. M. Silva;R. Gargano
中科院分区：
文献类型：
--
作者：
Edson N. C. Paura;W. F. Cunha;L. Roncaratti;J. Martins;G. M. Silva;R. Gargano
基于密度泛函理论（DFT）研究了CO2分子在扶手椅型（5，5）和锯齿型（10，0）单壁氮化硼纳米管上的吸附。空位缺陷进行了研究，并在原来的六方晶格上实施的几何修改产生了相当大的水平的电子性质的变化。这些变化反映在一个更大的水平的CO2反应性的吸附在一个原始的结构。对于所有类型的研究CO2分子相互作用，我们已经发现了一个化学吸附过程的结合能的基础上。此外，CO2吸附发生在空位区的顶部。当CO2分子与扶手椅型纳米管相互作用时，观察到分解状态，其中氮位上存在空位。通过比较的吸附能与文献中存在的其他缺陷的方法的值，我们得出结论，所提出的协议提出了一种可能的工具，开发稳定和明智的二氧化碳传感器。
The adsorption of a CO2 molecule on the vacancy defect type of armchair (5,5) and zigzag (10,0) single-walled boron nitride nanotubes was studied based on Density Functional Theory (DFT). Vacancy defects were studied and the geometrical modifications implemented on the original hexagonal lattice yielded a considerable level of changes in the electronic properties. These changes are reflected in a greater level of CO2 reactivity in relation to the adsorption over a pristine structure. For all types of studied CO2 molecule interaction, we have found a chemical adsorption process based on binding energy. Furthermore, the CO2 adsorption takes place on the top of the vacancy region. A decomposition state was observed when the CO2 molecule interacted with the armchair nanotube with a vacancy on the nitrogen site. By comparing the values of the adsorption energies with those from other defect approaches present in the literature, we conclude that the proposed protocol presents a possible tool to develop stable and sensible carbon dioxide sensors.