Application of the condensed Fukui function to predict reactivity in core–shell transition metal nanoparticles

• Published in: Electrochimica acta Vol. 101; pp. 334 - 340
• Main Authors: Allison, Thomas C., Tong, YuYe J.
• Format: Journal Article
• Language: English
• Published: United States Elsevier Ltd 01.07.2013; Elsevier
• Subjects: Bonding; Carbon monoxide; Chemical compounds; Chemical reactions; Chemical reactivity theory; Density functional theory; Environmental Molecular Sciences Laboratory; Fukui function; Nanoparticles; Softness; Transition metals; Nanoparticles; Fukui function; Chemical reactivity theory

Chemical reactivity descriptors are a powerful means for understanding reactivity in a wide variety of chemical compounds. These descriptors, rooted in density functional theory, have found broad application in organic chemical reactions, but have not been as widely applied for other classes of chem...