Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors [post]

Avni Berisha
2021 unpublished
<p>With the intent to search for new unexplored potential inhibitors – a series of newly synthesized NanoCars possessing a permanent dipole moment that makes them able for a controlled surface movements (by electric field gradient from a scanning probe microscopy tip) are ab initio explored as corrosion inhibitors. The adsorption of the NanoCars onto Fe (1 1 0) surface was assessed using Density Functional Theory (DFT), Monte Carlo simulation (MC), Molecular Dynamics simulation (MD). The
more » ... on (MD). The acquired results offered molecular level details in relation to the adsorption ability, adsorption centers, geometry and adsorption energetics of NanoCars onto the Fe(1 1 0) interface. </p>
doi:10.26434/chemrxiv.13635101.v1 fatcat:jw7f4nzavfcclgzz5isxjivciy