Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory

• Published in: Topics in catalysis Vol. 61; no. 5-6; pp. 462 - 474
• Main Authors: Thirumalai, Hari, Kitchin, John R.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.05.2018; Springer Nature B.V; Springer
• Subjects: 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

Single atom alloys are gaining importance as atom-efficient catalysts which can be extremely selective and active towards the formation of desired products. They possess such desirable characteristics because of the presence of a highly reactive single atom in a less reactive host surface. In this w...