Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Marcus-Hush-Chidsey Kinetics at Electrode-Electrolyte Interfaces   Electrochemical kinetics at electrode-electrolyte interfaces limit
performance of devices including fuel cells and batteries. While the importance
of moving beyond Butler-Volmer kinetics and incorporating the effect of
electronic density of states of the electrode have been recognized, a unified
framework that incorporates these aspects directly into electrochemical
performance models is still lacking. In this work, we explicitly account for
the DFT-calculated density of states numerically in calculating electrochemical
reaction rates for a variety of electrode-electrolyte interfaces. We first show
the utility of this for two cases related to Li metal electrodeposition and
stripping on a Li surface and a Cu surface (anode-free configuration). The
deviation in reaction rates is minor for cases with flat densities of states
such as Li, but is significant for Cu due to nondispersive d-bands creating
large variation. Finally, we consider a semiconducting case of a
solid-electrolyte interphase (SEI) consisting of LiF and Li$_2$CO$_3$ and note
the importance of the Fermi level at the interface, pinned by the redox
reaction occuring there. We identify the asymmetry in reaction rates as a
function of discharge/charge naturally within this approach. The analysis code
used in this work is available open-source on Github.

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The categories of this paper are: q-alg
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The categories of this paper are: chem-ph
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The categories of this paper are: nlin
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The categories of this paper are: plasm-ph
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The categories of this paper are: nucl-ex
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The categories of this paper are: hep-th
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The categories of this paper are: acc-phys
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The categories of this paper are: eess
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The categories of this paper are: q-bio
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The categories of this paper are: ao-sci
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The categories of this paper are: supr-con
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The categories of this paper are: math-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: nucl-th
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The categories of this paper are: astro-ph
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The categories of this paper are: mtrl-th