|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Functional Nanomaterials: Functional Low-Dimensional (0D, 1D, 2D) Materials 2022
||The Influence of Magnetic Moment on Chemical Activity for Design of Hierarchical Electrochemical Systems
||Chloe Groome, Huong Ngo, Jie Li, Ruqian Wu, Regina Ragan
|On-Site Speaker (Planned)
We present results elucidating the role of magnetic moment on catalytic activation energy barriers of single transition metal atoms stabilized on graphene substrates with a first principles approach. While many structure-activity relationships have been uncovered, further insight is still needed to design new catalysts with performance comparable to platinum group metals. The effect of spin-dependent chemical pathways for transition metal single atom catalysts (SAC) supported on graphene defects has been examined only recently. We examine how the spin state of the SAC and reactants can affect catalytic energy barriers of V, Fe, Mo, and Ta atoms stabilized on two similar graphene defects with differing magnetic moments. We will present results suggesting that the magnetic moment of frontier orbitals could play a significant role in enhancing catalytic performance, as well as more traditionally understood mechanisms such as charge transfer and the proximity of frontier d-orbitals to the Fermi level.
||Computational Materials Science & Engineering, Nanotechnology, Sustainability