Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session A20: Energy Materials
8:00 AM–10:48 AM,
Monday, March 5, 2018
LACC Room: 308B
Sponsoring Unit: GERA
Chair: Deyu Lu, Brookhaven National Laboratory
Abstract: A20.00004 : Exploring the Potential of Metal-Doped Graphene as Improved Electrocatalysts for CO2 Reduction Using Embedded Mean-Field Theory*
9:00 AM–9:12 AM
(California Institute of Technology)
Carbon-based materials are particularly interesting potential electrocatalysts for CO2 reduction due to their low cost and ability to form a wide range of nanostructures. Numerous studies have shown single metal atoms embedded in a conductive graphene network to exhibit unique electrocatalytic properties. These systems present a computational challenge because, in contrast to an extended metallic surface, the electronic structure of the active site in metal-doped graphene is localized and thus requires a density functional theory (DFT) treatment beyond the generalized-gradient approximation (GGA) level. However, higher-level (e.g., hybrid-DFT) methods conducted on the whole system are prohibitively expensive. In this work, we use embedded mean-field theory (EMFT) to overcome the challenges of accurately modeling the electrocatalytic activity of metal-doped graphene at reasonable computational cost. We show that EMFT enables efficient exploration of metal-doped graphene as potentially improved electrocatalysts over pure transition metals for CO2 reduction.
*This material is based upon work performed by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DE-SC0004993.
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