Room-Temperature Nanocatalytic Reaction Modeling and Its Applications in Direct Energy Conversion

摘要

Nanocatalytic reactions can convert chemical energy to thermal energy at room temperature without the ignition process or the high temperature of burning. It is believed that nanostructures on the surfaces of the catalytic particles are the source of many unique properties and phenomena that are not yet fully understood. Understanding these nanoscale reaction processes is very important for developing a system to directly convert fuel to energy at the nanoscale level. In this paper we discuss a computational simulation and modeling method to study H, O, OH, and OOH dissociative chemisorption on Pt nanoclusters. In the simulation, we used a quantum-chemistry-based approach (the density function method) for the computational simulation of reactions over catalytic nanoclusters. Selected reaction mechanisms, reaction energies, and energy barriers were studied using different cluster shapes and sizes. Further discussion of how to utilize nanocatalytic reactions in nanoscale heat engines is presented with preliminary experimental data.