Chemical Reactivity within Carbon Nanotubes: A Quantum Mechanical Study of the D + H2 → HD + H Reaction

Chemical reactivity may be significantly altered when reagents are confined to move within a nanoscale environment. Chemical reactions inside carbon nanotubes (CNTs), in particular, have been the focus of some attention. To help lay theoretical foundations for understanding such nanoscale-confined chemistry, we study the quantum dynamics of the D + H 2 → HD + H exchange reaction, one of the most fundamental reactions in gas-phase chemistry, within a CNT. A five-dimensional Hamiltonian model for the system is developed, and numerous wavepacket calculations are carried out. Quantum reaction probabilities are compared with gas-phase reaction probabilities. Several different sized CNTs are considered. The smaller CNT diameter reaction probabilities are considerably higher than the gas-phase ones.