Mishra Abhishek Kumar, Mishra Soni
Department of Physics, School of Engineering, University of Petroleum and Energy Studies, Bidholi via Premnagar, Dehradun, 248007, Uttarakhand, India.
Department of Physics, Graphic Era Hill University, Dehradun, 248002, Uttarakhand, India.
J Mol Graph Model. 2019 Dec;93:107446. doi: 10.1016/j.jmgm.2019.107446. Epub 2019 Aug 29.
We present density functional theory based calculations with semiempirical dispersion (DFT-D) analysis of CO, CH, N and H adsorption at various sites of 2-dimensional BCN with various chemical ordering of B, C and N and also on graphene and C-BN arm-chair interface of BCN having graphene and BN domains. We find BCN and BCN shows greater ability to absorb these gases as compared to graphene. CO binds strongly as compared to other gases with optimum storage of 44 wt% for a monolayer of BCN. A significant new result is that when BCN sheets are doped with boron they show significant increase in adsorption energies for CO and CH Through the present work, we propose a way to tune adsorption energies of CO and CH by changing the doping concentration of boron.
我们展示了基于密度泛函理论的计算，并通过半经验色散（DFT-D）分析了CO、CH、N和H在具有不同B、C和N化学排序的二维BCN的各个位点上的吸附情况，以及在石墨烯和具有石墨烯和BN域的BCN的C-BN扶手椅界面上的吸附情况。我们发现，与石墨烯相比，BCN和BCN显示出更强的吸收这些气体的能力。与其他气体相比，CO结合力很强，单层BCN的最佳储存量为44 wt%。一个重要的新结果是，当BCN片材掺杂硼时，它们对CO和CH的吸附能显著增加。通过本研究，我们提出了一种通过改变硼的掺杂浓度来调节CO和CH吸附能的方法。
