A Computational Study of Layered Sulfides for CO2 Reduction Photocatalysts
ORAL
Abstract
The CO2 reduction reaction (CO2RR) is central to artificial photosynthesis, a means of using excess CO2 in atmosphere to generate solar fuels. While advances have been made in improving efficiency and selectivity of known catalysts for CO2RR, new materials are needed to realize scalable platforms for solar fuels generation. The high valence bands seen in low-band gap layered sulfides show promise for meeting the high redox potentials required for CO2RR, and motivate a focused high-throughput search with first-principles density functional theory (DFT). Our calculations, using van der Waals (vdW) dispersion corrections, lead to nearly a dozen photocatalyst candidates, many which are not identified by prior studies. Refining Materials Project crystal structures with vdW corrections, we find excellent agreement with experimental lattice parameters for our candidate photocatalysts. For the identified materials, we perform HSE06 band edge calculations. The alignment of the band edges with CO2RR potentials and implications for experiments on the newly identified layered sulfide compounds are discussed.
Presenters
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Hao Yu
Department of Physics, Southern University of Science and Technology
Authors
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Hao Yu
Department of Physics, Southern University of Science and Technology
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Elizabeth A Peterson
Physics, UC Berkeley, Department of Physics, University of California, Berkeley, Lawrence Berkeley National Laboratory
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Jeffrey B Neaton
Lawrence Berkeley National Laboratory, Physics, UC Berkeley, Kavli Energy Nanoscience Institute at Berkeley, Physics, University of California, Berkeley, Department of Physics, University of California, Berkeley, University of California, Berkeley; Molecular Foundry, Lawrence Berkeley National Laboratory; Kavli Energy Nanosciences Institute at Berkeley, University of California, Berkeley, Lawrence Berkeley National Lab