On the Electrocatalysis for Organic Mineralization on BDD: Ab Initio Calculations and Microscopic Studies

Boron doped diamond (BDD) can efficiently mineralize recalcitrant organic pollutants from water oxidation, however, it has not met the minimum requirements for industrial applications due to expensive manufacturing. Accordingly, there is a need to identify the physicochemical features associated with such capacity (i.e. enhanced generation of weakly adsorbed hydroxyl radicals), in order to develop new catalytic materials with similar performance and feasible commercialization. In order to contribute to this effort, this study presents a surface analysis for BDD conducted with scanning tunneling microscopy (STM), atomic force microscopy (AFM) and scanning electronic microscopy (SEM), as well as plane waves models to account for its electronic structure. The determination of the most stable sites for the location of the boron atom across the layered structure, along with the preferential reactive sites on BDD is discussed on the basis of this theory. STM imaging is simulated by Density Functional Theory (DFT) calculations using the local density of states. Morphological and conduction variations on BDD surface are collected using a Scanning Electrochemical Microscopy (SECM), to identify the potential regions for the electrocatalysis of water oxidation.