Structures of bimetallic nanoparticles and the effect of adsorption: a DFT study

West, Paul Stephen (2013). Structures of bimetallic nanoparticles and the effect of adsorption: a DFT study. University of Birmingham. Ph.D.

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This thesis is focused on the study of bimetallic nanoparticles, their structure and evolution as small molecules and reactive species interact with them. Initially we describe Density Functional Theory (DFT), which will be used to find the energies of the nanoparticles and other properties with reasonable computational efficiency. Chapter three focuses on the structural properties of RhPd nanoparticles, including a search of low energy isomers. This is too expensive to be performed at the DFT level, so the Gupta potential was used along with the Birmingham Cluster Genetic Algorithm (BCGA) and Basin Hopping algorithm to conduct the search. Studies were performed on small gold, palladium and gold-palladium bimetallic clusters, with CO adsorption also investigated to see how the structure of the cluster was affected by CO adsorption. This work was then expanded to larger clusters. The 38 atom Truncated Octahedron (TO) was used as a model system to research how CO molecules, atomic hydrogen and atomic oxygen effected the structure of bimetallic nanoparticles. Four separate bimetallic systems were studied: RhPd, PdPt, CuPt and AuPd. The last part of this thesis focuses on AuPt with an emphasis on charge effects and the energy of the d-band.

Type of Work: Thesis (Doctorates > Ph.D.)
Award Type: Doctorates > Ph.D.
College/Faculty: Colleges (2008 onwards) > College of Engineering & Physical Sciences
School or Department: School of Chemistry
Funders: Engineering and Physical Sciences Research Council
Subjects: Q Science > QD Chemistry


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