Cooperative Spin Transition of Monodispersed FeN3Sites within Graphene Induced by CO Adsorption

• DOI: 10.1021/jacs.8b07816
• Publication Date: 2018-11-01T10:27:17Z
• Authors: Qin-Kun Li; Xiao-Fei Li; Guozhen Zhang; Jun Jiang
• Keywords: 01 natural sciences; 0104 chemical sciences

The significance of identifying the fundamental mechanism interactions between adjacent catalytic active centers has long been underestimated. Utilizing density functional theory calculations, we demonstrate controllable cooperative interaction two nearby Fe embedded on nitrogenated graphene aided by CO adsorption. interconnected atoms respond cooperatively to molecules with communicative structural self-adaption and electronic transformation. adsorbed changes not only spin site it is attached but also that its site. Consequently, feature unique oscillatory long-range coupling. Our theoretical investigation suggests communication sites a single-atom catalyst nontrivial.