Molecular modeling of hydrogen adsorption and mobility in transition metal-functionalized polycrystalline CNTs using an energy-centered approach
Saurabh Mishra, Fan Yang, S. I. Kundalwal
Topics & Concepts
CrystalliteAdsorptionMaterials scienceTransition metalMetalHydrogenNanotechnologyMolecular dynamicsChemical engineeringChemical physicsMetallurgyPhysical chemistryComputational chemistryChemistryCatalysisOrganic chemistryEngineeringMetal and Thin Film MechanicsBoron and Carbon Nanomaterials ResearchHydrogen Storage and Materials