Affordable and Clean Energy (SDG 7), Responsible Consumption and Production (SDG 12)
Understanding the Mechanisms of Catalysis by Analyzing Dynamics of Chemical Reactions on Single Nanocatalysts Srabanti Chaudhury* Department of Chemistry, Indian Institute of Science Education and Research, Dr. Homi Bhabha Road, Pune, Maharashtra, India The nanoparticles are heterogeneous catalysts in terms of differences in size, shape, and surface sites leading to time dependent particle-specific catalytic activity. The intrinsic heterogeneity of nanocatalysts complicates the understanding the mechanisms of chemical processes in these systems using ensemble bulk measurements. Single molecule measurements showed strong temporal fluctuations in chemical reaction rates that depend on the size of the nanoparticles. Another important observation in nanocatalysts is the communication between different catalytic sites and such correlations extend over distances of few nanometres and persisting for hundreds of seconds. We developed a theoretical model to investigate the microscopic mechanisms of all these phenomena. This is based on a discrete- state stochastic description that allows us to explicitly evaluate dynamic properties of the system via stationary-state and first-passage probability density calculations. This description takes into account the stochasticity of individual chemical reactions at each catalytic site on a single NP and one can solve this model analytically for any number of active sites for all ranges of relevant parameters. Our theoretical investigation describes a possible microscopic origin of cooperative communications in nanocatalysts. The proposed theoretical framework quantitatively clarifies some important aspects of the microscopic mechanisms of heterogeneous catalysis.
P03
© The Author(s), 2023
Made with FlippingBook Learn more on our blog