Hydrogen irradiation-driven computational surface chemistry of lithium oxide and hydroxide
P. S. Krstic,
S. Dwivedi,
E. T. Ostrowski
et al.
Abstract:We have investigated, using molecular dynamics, the surface chemistry of hydrogen incident on the amorphous and crystalline lithium oxide and lithium hydroxide surfaces upon being slowed down by a collision cascade and retained in the amorphous surface of either Li2O or LiOH. We looked for the bonding of H to the resident structures in the surface to understand a possible chain of chemical reactions that can lead to surface transformation upon H atom impact. Our findings, using Density-Functional Theory (DFT) … Show more
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