Density Functional Study of Size-Dependent Hydrogen Adsorption on Ag<sub><i>n</i></sub>Cr (<i>n</i> = 1–12) Clusters
Ngô Thị Lan, Nguyễn Thị, Ngo Tuan Cuong, Phung Thi Hong Van, Duong Duc La, Nguyễn Minh Tâm, Sơn Tùng Ngô, Nguyễn Thanh Tùng
Abstract
= 1, 5, and 8-12 species. Comprehensive analysis shows that the geometric structure of clusters, the relative electronegativity, and the coordination number of the Cr impurity play a decisive role in determining the preferred adsorption configuration.
Topics & Concepts
AdsorptionDissociation (chemistry)ElectronegativityDensity functional theoryBinding energyCluster (spacecraft)HydrogenChemistryCatalysisChemical physicsHydrogen storagePhysical chemistryComputational chemistryCluster sizeAtomic physicsCrystallographyMolecular dynamicsPhysicsOrganic chemistryComputer scienceProgramming languageHydrogen Storage and MaterialsNanomaterials for catalytic reactionsAmmonia Synthesis and Nitrogen Reduction