DOI: 10.1039/d6ya00139d ISSN: 2753-1457
Electrode screening of aluminium–air battery using a framework that comprises density functional theory, finite element methods, and life cycle analysis
Shankar Raman Dhanushkodi, Baskaran Kannan, Archana Venkatasubramanian, Ahin Bagchi, Michael W. Fowler, Walter MeridaCharge density maps, HOMO, and LUMO orbital distributions highlight delocalized metallic states and conduction pathways of Al slabs.