Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session V20: Energy Storage: Hydrogen Production and Storage
2:30 PM–5:30 PM,
Thursday, March 8, 2018
LACC Room: 308B
Sponsoring Unit: GERA
Chair: Rosa Cardenas, Rosa’s affiliation is the University of the Incarnate Word
Abstract: V20.00007 : Mechanism of Water Splitting Catalysed by Co-intercalated Birnessite Studied by SCAN MetaGGA*
3:42 PM–3:54 PM
Designing cheap, efficient and robust catalysts facilitating the splitting of water into oxygen and hydrogen is a worthwhile goal for conversion of solar energy into chemical energy, which helps eliminate the fossil fuel dependence of mankind. Inspired by the outstanding water-splitting ability of a manganese-bearing biological system, photo-system II (PS-II), manganese-containing compounds has been one of the research focuses for oxygen evolution reaction (OER) catalysts. Recently, a ubiquitous manganese oxide mineral, birnessite, has shown impressive performance for OER when intercalated with Co atoms, due to its special 2D-layered structure1. To understand the mechanism of activity of Co intercalated birnessite for OER, we propose a first-principles study using the newly developed SCAN functional2 to clarify possible effects contributing to the adsorption energies and overpotentials. These contributions include confinement effect, water layer effect, and Co concentration effect.
1A. C. Thenuwara, D. R. Strongin, ACS Catalysis 6, 7739 (2016).
2J. Sun, A. Ruzsinszky, J. P. Perdew, Physical Review Letters 115, 036402 (2015).
*This work is supported by DOE under grant DE-SC0012575 (EFRC CCDM).
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