Atomically Precise Cobalt Nanoclusters with Nickel Dopants
Session Number
Project ID: CHEM 01
Advisor(s)
Shana Havenridge, Liu Cong; Argonne National Laboratories
Discipline
Chemistry
Start Date
17-4-2024 8:15 AM
End Date
17-4-2024 8:30 AM
Abstract
Atomically precise nanoclusters have numerous applications throughout many fields of chemical science, mostly because of their tunability and relative ease of synthesis. However, clusters that have non-noble metal cores are less stable, and therefore harder to synthesize. Despite this, working with transition metals is a promising avenue because of their wider tunability and increased applications in catalysis. Considering that the stability of the cores is compromised, making a dopant addition to the system highly desirable. In this work, cobalt cluster systems are doped with nickel in atom-by-atom substitution to find the most favorable orientation and therefore the most likely amount of nickel dopants in the system. The data, once ascertained, is used to fuel experimental research and understand properties within the cluster. Based on the observations made from ground state optimizations, absorption and frequency calculations, properties of the system can be determined and used to both inform and explain experimental research. Absorption spectra, orientation, reaction energies and molecular orbital data are just a few of such data points used to further understand these systems and therefore their applications within wider scientific fields.
Atomically Precise Cobalt Nanoclusters with Nickel Dopants
Atomically precise nanoclusters have numerous applications throughout many fields of chemical science, mostly because of their tunability and relative ease of synthesis. However, clusters that have non-noble metal cores are less stable, and therefore harder to synthesize. Despite this, working with transition metals is a promising avenue because of their wider tunability and increased applications in catalysis. Considering that the stability of the cores is compromised, making a dopant addition to the system highly desirable. In this work, cobalt cluster systems are doped with nickel in atom-by-atom substitution to find the most favorable orientation and therefore the most likely amount of nickel dopants in the system. The data, once ascertained, is used to fuel experimental research and understand properties within the cluster. Based on the observations made from ground state optimizations, absorption and frequency calculations, properties of the system can be determined and used to both inform and explain experimental research. Absorption spectra, orientation, reaction energies and molecular orbital data are just a few of such data points used to further understand these systems and therefore their applications within wider scientific fields.