The Clayborne Research Group is involved in a variety of research endeavors using computational approaches at Howard University. The overreaching goal is to develop materials of technological importance. Many of our systems reside in the nanometer or subnanometer regime. Many of our studies require various approaches such as DFT, TD-DFT, AIMD, and Monte Carlo. We often use a variety of software packages as well as perform some code development. To learn more about our research please read some of the research interest below and view the publication page for our recent works.
Chemical and Physical Properties of Organometallic Nanoparticles
Organometallic Nanoparticles provide an intermediate state between molecular and bulk phases of matter. Subsequently, the properties can be strikingly different from both molecular and bulk systems. Adding to their intrigue is the ease at which their inorganic metallic core can be functionalized with organic or metal-organic ligands. Organometallic nanoclusters are gaining a great deal of interest due to the synthesis control over the core and ligand composition and subsequent properties. This along with their (sub)nanometer size, has promoted their exploration as components of nanoelectronics, biosensing schemes, photochemical applications, and as electrocatalysts. Understanding these systems can lead to advances in photochemical, electrochemical, and environmental technologies.
Our group carries out computational investigations into the chemical and physical properties of a series of organometallic nanoparticles. We probe photodynamic and electronic properties, nanoparticle formation and dissociation, and the properties of their assemblies. Often we try to correlate our results to experimental observations through collaborative efforts.
Recent Publication: X. Gao, S. He, C. Zhang, C. Du, X. Chen, A. Clayborne, W. Chen “Single Crystal Sub-Nanometer Sized Cu6(SR)6– Clusters: Structure, Photophysical Properties, and Electrochemical Sensing” Advanced Science 3, 12 (2016) doi: 10.1002/advs.201600126
Modeling Electrochemical and Heterogeneous catalysis
Catalysis is key in a variety of industrial, biological, and technological fields. Being able to predict and design materials that can outperform previous surfaces and devices is critical for improving catalytic technologies. At the core of developing future materials, one must understand not only the reaction networks, but also the role of electronic structure and morphology of the components involved. We are interested in understanding the precise mechanistic details of catalytic reduction and oxidation reactions, and aim to develop and predict novel catalysts (i.e. – surfaces, clusters, nanoparticles, and inorganic-organic hybrid materials) using a combination of computational approaches including density functional theory, molecular dynamics, and Monte Carlo methods.
Recent Publication: H-J. Chun, V. Apaja, A. Clayborne, K. Honkala, J. Greely “Atomistic Insights into Nitrogen-Cycle Electrochemistry: a Combined DFT and kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)” ACS Catalysis 7, pp 3869–3882 (2017) DOI: 10.1021/acscatal.7b00547