Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory - Thirumalai, Hari; Kitchin, John R. (Topics in catalysis, 2018)
Keywords: Acetylene; Alloy development; Alloy systems; Catalysis; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Copper; Density functional theory; Electronic structure; Free energy; Gold base alloys; Hydrogen storage; Industrial Chemistry/Chemical Engineering; Iridium; Nitric oxide; Original Paper; Palladium; Pharmacy; Physical Chemistry; Platinum; Quantum theory; Reactivity; Rhodium; Density functional theory; D-band model; Single atom alloy