HF and SiF4 adsorption on carbon graphite (1 1 1) surface in aqueous medium: A combined DFT and MD simulation approach
Malika Khnifira, A. Mahsoune, M.E. Belghiti, Lhachmi Khamar, M. Sadiq, Mohamed Abdennouri, Noureddine Barka
Topics & Concepts
AdsorptionElectronegativityDensity functional theoryChemistryGraphiteMoleculeMolecular dynamicsPhysical chemistryComputational chemistryBinding energyMulliken population analysisChemical physicsAtomic physicsOrganic chemistryPhysicsInorganic Fluorides and Related CompoundsCorrosion Behavior and InhibitionGraphene research and applications