DFT Calculation of NO Adsorption on Cr Doped Graphene

Graphene has recently become one of the best candidates for ultrasensitive gas detector, due to its huge specific surface area and good conductivity of heat and electricity.In this study, a density functional theory (DFT) calculation is proposed to explore NO adsorption on graphene and Cr doped graphene.Compared with electronic structures of the two systems, it is found that the Cr substitution significantly enhances the adsorption behavior of NO molecules (adsorption energy being increased to -1.58 eV), while more electrons transfer from the substrate to the adsorbate (0.143 e).Therefore, this Cr doped graphene is expected to be an excellent candidate for sensing NO gas. Key words: density functional theory; graphene gas sensor; NO adsorption; transition metal; Cr doped graphene一氧化氮(NO)是主要大气污染物之一, 过量排 放会带来严重的环境问题, 甚至危害人体的健康 [1][2] , 需要气体传感器对其实时检测 [3][4][5] 。由于气体的固体 传感器稳定性好、探测灵敏度高、成本低、体积小、 便携带, 因而应用前景广阔。但目前已经发现的诸 如光纤 [6][7] 、半导体 [8][9][10] 、金属有机框架(MOFs) [11] 和纳米材料 [12][13][14][15] 等新型材料虽能有效检测有害气体, 但检测灵敏度仍不能满足需要, 尤其是不耐检测如 NO 等腐蚀性气体分子。 石墨烯是一种以 sp 2 杂化连接的碳原子紧密堆