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Atomistic Studies on Water‐Induced Lithium Corrosion
Author(s) -
Borg Matthias,
Gaissmaier Daniel,
Fantauzzi Donato,
Knobbe Edwin,
Jacob Timo
Publication year - 2022
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.202101765
Subject(s) - lithium (medication) , dissociation (chemistry) , chemistry , hydrogen , adsorption , inorganic chemistry , density functional theory , lithium hydroxide , metal , diffusion , hydroxide , computational chemistry , ion , organic chemistry , thermodynamics , medicine , physics , ion exchange , endocrinology
It is well known that lithium reacts violently with water under the release of molecular hydrogen and the formation of lithium hydroxide. In this work, the initial mechanisms for the surface reactions of metallic lithium with water from the gas phase were investigated by means of periodic density functional theory calculations. For this purpose, adsorption/absorption structures and diffusion and dissociation processes of hydrogen, OH, and H 2 O on low‐index metallic lithium surfaces were investigated. Through thermodynamic and kinetic considerations, negatively charged centers on the surface were identified as the origin of hydrogen formation. The strikingly low reaction barriers for the reaction at these centers implied a self‐supporting effect of hydrogen evolution and the associated lithium degradation.