Effects of Surface Rearrangement on H and O Adsorption on Cu and Pd Nanoparticles
Nadezhda Vladimirovna Dokhlikova1, Andrey Konstantinovich Gatin1, Sergey Yurievich Sarvadiy1
1N.N. Semenov Federal Research Center for Chemical Physics of Russian Academy of Sciences (FRCCP RAS), Kosygina Street 4, 119991 Moscow, Russia.
None:
Atomic effects determining the adsorption of hydrogen and oxygen atoms on (111), (100), (110), and (211) surfaces of Cu and Pd have been studied using quantum chemical simulations. The deformation of the (111) and (100) surfaces during adatom bonding enhances the bond strength at active sites with high coordination numbers. In contrast, the deformation of the (110) and (211) surfaces does not exhibit a strong tendency. The atomic contribution of the nearest-neighbor environment depends on the square magnitude of the interaction matrix element, Vad2. A high Vad2 value increases the proportion of repulsive interactions within the metal adsorption complexes, leading to a decrease in the coordination number of the most stable adsorption site.
More Related Videos
10:19Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation
Published on: July 18, 2017
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Related Concept Videos
02:50Catalysis
02:13Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...