Adsorption behaviors of NH3 and HCl molecules on Fe-based crystal planes: A DFT study
Ruidong Li, Yanming Zhang, Mingtao Li, Yueshe Wang
Topics & Concepts
AdsorptionDensity functional theoryMoleculeChemistryCrystal (programming language)Chemical bondCharge densityValence (chemistry)Computational chemistryIntermolecular forceDensity of statesElectron localization functionChemical physicsInorganic chemistryPhysical chemistryElectronOrganic chemistryProgramming languageComputer scienceCondensed matter physicsPhysicsQuantum mechanicsPetroleum Processing and Analysisnanoparticles nucleation surface interactionsCorrosion Behavior and Inhibition