Related Experiment Video
Updated: Mar 26, 2026
Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation
Published on: July 18, 2017
The stability and electronic properties of Pt-modified Cu(1 1 0) and Cu(1 1 1) in the absence/presence of small
Xiao-Hong Cui1, Xiang-Mei Duan1
1Department of Physics, Faculty of Science, Ningbo University, Ningbo-315211, People's Republic of China.
Abstract:
Pt-Cu bimetallic alloys, as a key component in many heterogeneous catalysts, have the potential to be used in a range of industrially important reactions. The stability of platinum-modified Cu(1 1 0) and Cu(1 1 1) surfaces in the absence/presence of CO, NO and O has been investigated based on density-functional theory. We find that Pt alloyed in the second layer of the Cu (1 1 0) surface, rather than in the bulk, is the most favorable configuration. To relieve the strain, platinum tends to stay in the surface layer of close-packed Cu(1 1 1). Adsorbates can affect the stability of Pt-modified surfaces. Upon the adsorption of CO and NO, Pt segregation to the (1 1 0) surface becomes favorable, while on oxygen adsorption, no segregation occurs. Platinum only prefers to segregate on the Cu (1 1 1) surface when it is exposed to carbon monoxide, it tends to locate in the second layer for the other two adsorbates. Combining the position of d-band center, the d-bandwidth, and the separation between the bonding and antibonding states of the adsorbates, we interpret the results and correlate the relationship between the electronic properties of the substrate and the adsorption energy of the adsorbates, which could shed light on the prediction of bimetallic structures with desirable chemical properties.
More Related Videos
12:08Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
Published on: June 24, 2022
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
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:42Valence Bond Theory
02:40MO Theory and Covalent Bonding
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
01:09Complexation Equilibria: Factors Influencing Stability of Complexes
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...