The improvement of the adsorption abilities of some gas molecules on g-BN sheet by carbon doping
The improvement of the adsorption abilities of some gas molecules on g-BN sheet by carbon doping
复制标题
碳掺杂提高g-BN片材对某些气体分子的吸附能力
DOI：
10.1016/j.physe.2011.09.027
复制
发表时间：
2011-11-01
影响因子：
3.3
通讯作者：
Deng, Mingsen
中科院分区：
文献类型：
--
作者：
Deng, Xiaohui;Zhang, Dengyu;Deng, Mingsen
利用ab-initio密度泛函理论计算，研究了10种分子（O-2, H-2, N-2， CO， NO, H2O, CO2, NO2， SO2和NH3）在原始和掺杂c的类石墨烯硼氮（g-BN）片上的吸附能力。我们发现：(1)这10个分子只在g-BN上物理吸附；(2) C掺杂改变了g-BN的吸附性能，可以诱导O-2、NO、NO2、CO2和SO2（根据缺陷类型不同）在g-BN片上的稳定化学吸附；(3) C掺杂对N-2、H-2、CO、H2O和NH3的吸附行为没有影响。化学吸附后，体系的电子结构也受到了影响。有趣的是，由于吸附物的不同，g-BN具有不同的磁动量，主要来自于0、C或S原子的p轨道。这项研究表明，掺杂可能是一种有效的方法来控制或改善某些材料的物理性质（电子，磁性）。掺c的g-BN也可直接应用于气敏领域。(C) 2011 Elsevier B.V.版权所有
Using ab-initio density functional theory calculations, we investigated the adsorption abilities of ten molecules (O-2, H-2, N-2, CO, NO, H2O, CO2, NO2, SO2 and NH3) on pristine and C-doped graphene-like boron nitrogen (g-BN) sheet. We found that (1) these ten molecules only physisorbed on g-BN; (2) C doping changed the adsorption properties of g-BN and could induce the stable chemisorption of O-2, NO, NO2, CO2 and SO2 (depending on the defect types) onto the g-BN sheet; (3) C doping could not change the adsorption behavior of N-2, H-2, CO, H2O and NH3. After chemisorption, the electronic structures of systems were also affected judging from the electronic density of state calculations. Interestingly, due to the different adsorbate, the g-BN has different magnetic momentum which mainly came from p orbital of 0, C or S atom. This research suggests that doping could be an efficient method to control or improve the physical properties (electronic, magnetic) of certain materials. C-doped g-BN also could be directly applied in gas sensing field. (C) 2011 Elsevier B.V. All rights reserved,