Engineering topics
Penev, Evgeni S.
Publications and source records attributed to Penev, Evgeni S..
Stability and electronic properties of gallenene
Two-dimensional metals offer intriguing possibilities to explore the metallic character and other related properties in systems with reduced dimensionality.
Iron corrosion in the “inert” supercritical CO 2 , ab initio dynamics insights: How impurities matter
Metal corrosion from exposure to supercritical fluids is a long-standing challenge lacking atomistic understanding for effective corrosion prevention in diverse important applications. Here, in this work, reactions relevant to corrosion in supercritical CO 2 (sCO 2 ), with H 2 O and NO 2 as impurities, are revealed using ab initio molecular dynamics and enhanced sampling methods. While little reactivity is observed in bulk sCO 2 , the iron surface is found to play a crucial almost-catalytic role in its own corrosion, activating the inert CO2 and hence facilitating $\ast$HCO 3 – and $\ast$CO 3 2– formation at the interface. Moreover, the hydrogen bond network of $\ast$H 2 O assists the H shuttling to the activated CO 2 and impurities, forming reactive species observed in experiments. Such atomistic insight elucidates the reaction mechanisms of metal corrosion in aqueous and supercritical fluids and can point to possible remedies.
Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties
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