Alghamdi Nada M, Al-Qahtani Hind M, Alkhaldi Amal, Fadlallah Mohamed M, Maarouf Ahmed A
Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, Dammam 31441, Saudi Arabia.
Department of Physics, College of Science and Humanities, Imam Abdulrahman Bin Faisal University, Jubail 35811, Saudi Arabia.
Molecules. 2025 Apr 22;30(9):1873. doi: 10.3390/molecules30091873.
Two-dimensional (2D) hexagonal boron carbon nitride (-BCN) has garnered a lot of interest in the last two decades because of its remarkable physical and chemical characteristics. Because of the carbon atoms, it has a smaller gap than its cousin, boron nitride, and is hence more appropriate for a wider range of applications. In the frame of density functional theory, we discuss the structural, electronic, and magnetic properties of mono Ti-doped and Co-doped BCN (Ti/Co-BCN) at different sites of substitutional doping (Ti/Co) in the BCN monolayer. The mono substitutional doping at the B (Ti/Co), N (Ti/Co), and two different C (C1 (Ti/Co), C2 (Ti/Co)) sites, are investigated. The position of the Ti/Co dopant is an important parameter that changes the electronic state, magnetic moment, and adsorption activity of the pristine BCN nanosheet. We find that the adsorption of the gases NO, NO, CO, NH, N, and O is significantly improved on the doped sheet at all doped positions compared to the adsorption on the pristine structure. The Ti/Co-BCN can adsorb NO and NO better than CO and NH. Ti-BCN and Ti-BCN are the best doped sheets for adsorbing NO and NO, respectively. The CO and the N molecules are moderately adsorbed at all doped positions as compared to the other adsorbed molecules. Ti-doped sheets can adsorb the CO, NH, and O better than the corresponding Co-doped sheets. We also study the adsorption of molecular hydrogen on our single-atom Ti/Co-doped systems, as well as on 4-atom Ti and Co clusters embedded in the BCN sheets. We show that the cluster-embedded sheets can adsorb up to four H molecules. These novel findings are important for many applications of BCN, including spintronics, gas filtration, molecular sensing, and hydrogen storage.
二维（2D）六方硼碳氮化物（-BCN）在过去二十年中因其卓越的物理和化学特性而备受关注。由于碳原子的存在，它比其同类物质氮化硼具有更小的能隙，因此更适合更广泛的应用。在密度泛函理论框架下，我们讨论了单原子Ti掺杂和Co掺杂的BCN（Ti/Co-BCN）在BCN单层中不同替代掺杂（Ti/Co）位点的结构、电子和磁性性质。研究了在B（Ti/Co）、N（Ti/Co）以及两个不同的C（C1（Ti/Co）、C2（Ti/Co））位点的单替代掺杂情况。Ti/Co掺杂剂的位置是一个重要参数，它会改变原始BCN纳米片的电子态、磁矩和吸附活性。我们发现，与原始结构上的吸附相比，在所有掺杂位置的掺杂片上，气体NO、NO、CO、NH、N和O的吸附都有显著改善。Ti/Co-BCN对NO和NO的吸附比CO和NH更好。Ti-BCN和Ti-BCN分别是吸附NO和NO的最佳掺杂片。与其他吸附分子相比，CO和N分子在所有掺杂位置的吸附程度适中。Ti掺杂片对CO、NH和O的吸附比相应的Co掺杂片更好。我们还研究了分子氢在我们的单原子Ti/Co掺杂体系以及嵌入BCN片中的4原子Ti和Co团簇上的吸附。我们表明，嵌入团簇的片最多可以吸附四个H分子。这些新发现对于BCN在许多应用中的应用非常重要，包括自旋电子学、气体过滤、分子传感和氢存储。
