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首页> 外文期刊>Structural Chemistry >Capture of carbon dioxide by a nanosized tube of BeO: a DFT study
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Capture of carbon dioxide by a nanosized tube of BeO: a DFT study

机译：通过BeO纳米管捕获二氧化碳：DFT研究

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摘要

The adsorption of CO_2 molecule in the interior and exterior surfaces of a BeO nanotube was investigated by means of density functional calculations in terms of energetic, electronic, and geometric properties. It was found that the existence of a CO_2 inside a (4, 4) armchair tube is more stable than its adsorption on the outside by about 0.13 kcal/mol. The adsorption on the exterior surface is site-selective so that CO_2 prefers to attack a Be atom from its one O-head, releasing energy of 14.30 kcal/mol. By increasing the number of adsorbed CO_2 molecules, the adsorption energy is decreased. We predicted that the electronic properties and quantum molecular descriptors of the tube cannot be significantly influenced by the adsorption process.
机译：通过能量，电子和几何性质方面的密度泛函计算，研究了BeO纳米管内外表面中CO_2分子的吸附。发现在（4，4）扶手椅管内部存在的CO_2比其在外部的吸附稳定约0.13 kcal / mol。外表面的吸附是位点选择性的，因此CO_2倾向于从一个O头上攻击Be原子，释放出14.30 kcal / mol的能量。通过增加吸附的CO_2分子的数量，吸附能降低。我们预测，吸附过程不会显着影响电子管的电子特性和量子分子描述符。

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