Local Lewis Acidity of (TiO2)n (n = 7–10) Nanoparticles Characterized by DFT-Based Descriptors: Tools for Catalyst Design

Transition metal oxide nanoparticles are common materials in a multitude of applications including heterogeneous catalysis, solar energy harvesting, and energy storage. Understanding the particles’ interplay with their surroundings is key to their efficient usage and design. Herein two DFT-based descriptors are used to study local reactivity on (TiO 2 ) n ( n = 7–10) nanoparticles. The local electron attraction energy [ E ( r )] and the electrostatic potential [ V ( r )], evaluated on isodensity surfaces, are able to identify and rank Lewis acidic sites on the particles with high accuracy when compared to the interaction energies of the Lewis bases H 2 O, H 2 S, NH 3, and CO. These interactions are characterized as mainly electrostatically controlled. Given the local character, low computational cost, and excellent performance of the E S ( r ) and V S ( r ) descriptors, they are anticipated to find widespread use in nanoparticle research and development.