Department of Physics, National University of Singapore, Singapore.
Nanotechnology. 2011 Sep 23;22(38):385502. doi: 10.1088/0957-4484/22/38/385502. Epub 2011 Aug 26.
We report an investigation on the adsorption of small gas molecules (O(2), CO, NO(2) and NH(3)) on pristine and various transition metal embedded graphene samples using a first-principles approach based on density-functional theory (DFT). The most stable adsorption geometry, energy, charge transfer, and magnetic moment of these molecules on graphene embedded with different transition metal elements are thoroughly discussed. Our calculations found that embedded transition metal elements in general can significantly enhance the interactions between gas molecules and graphene, and for applications of graphene-based catalysis, Ti and Au may be the best choices among all transition metal elements. We also expect a detailed analysis of the electronic structures and magnetic properties of these systems to shed light on future applications of graphene-based gas sensing and spintronics.
我们采用基于密度泛函理论（DFT）的第一性原理方法，研究了小气体分子（O(2)、CO、NO(2)和 NH(3))在原始和各种过渡金属嵌入石墨烯样品上的吸附情况。我们深入讨论了这些分子在石墨烯上的最稳定吸附几何、能量、电荷转移和磁矩。我们的计算发现，嵌入的过渡金属元素通常可以显著增强气体分子与石墨烯之间的相互作用，而对于基于石墨烯的催化应用，Ti 和 Au 可能是所有过渡金属元素中最好的选择。我们还期望对这些体系的电子结构和磁性进行详细分析，为基于石墨烯的气体传感和自旋电子学的未来应用提供启示。
