Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture
Adsorption mechanism of graphene-like ZnO monolayer towards CO2 molecules: enhanced CO2 capture
复制标题
DOI：
10.1088/0957-4484/27/1/015502
复制
发表时间：
2016-01-08
期刊：
影响因子：
3.5
通讯作者：
Ahuja, R.
中科院分区：
文献类型：
--
作者：
Rao, G. S.;Hussain, T.;Ahuja, R.
这项工作旨在有效地在二维(2D)纳米结构上捕获二氧化碳，以有效清洁我们的大气并净化来自燃料发动机的废气。在这里，我们基于密度泛函理论(DFT)进行了大量的第一性原理计算，研究了CO_2与最近合成的纯、缺陷和官能化形式的氧化锌单分子膜(ZnO-ML)的相互作用。经过一系列严格的计算，得到了二氧化碳气体分子在氧化锌分子膜上的最优结合构型。观察到，在氧化锌单层上用硼、碳和氮取代一个氧原子，可以增强对二氧化碳的吸附。计算结果表明，用B、C、N等外来原子替代后，在氧化锌分子筛上吸附CO2的能力增强，表明氧化锌分子筛有可能成为未来二氧化碳捕集的候选材料。
This work aims to efficiently capture CO2 on two-dimensional (2D) nanostructures for effective cleaning of our atmosphere and purification of exhausts coming from fuel engines. Here, we have performed extensive first principles calculations based on density functional theory (DFT) to investigate the interaction of CO2 on a recently synthesized ZnO monolayer (ZnO-ML) in its pure, defected and functionalized form. A series of rigorous calculations yielded the most preferential binding configurations of the CO2 gas molecule on a ZnO-ML. It is observed that the substitution of one oxygen atom with boron, carbon and nitrogen on the ZnO monolayer resulted into enhanced CO2 adsorption. Our calculations show an enriched adsorption of CO2 on the ZnO-ML when substituting with foreign atoms like B, C and N. The improved adsorption energy of CO2 on ZnO suggests the ZnO-ML could be a promising candidate for future CO2 capture.