Abstract: Direct methanol fuel cells (DMFCs) offer opportunities for high-efficiency energy conversion and sustainable power generation. However, some primary technical challenges, include the lack of cost-efficient electrocatalysts for the kinetically sluggish cathodic oxygen reduction reaction (ORR), still remains.

The first part of my talk will focus on vertically aligned carbon nanofibers (VACNFs) as a novel catalyst supportsfor ORR. Density functional theory (DFT), combined with molecular models designed to mimic platinum usage on the multi-edged VACNF support, reveal the origin of the observed trends in experimental linear sweeping voltammetry, as well as the potential-limiting mechanisms. Furthermore, alternative ORR electrocatalyst options derived from non-platinum-group metals (non-PGM) on carbon-based supports were also investigated.

The second part of my talk will focus on direct methane-to-methanol conversion enabled by transition metal (e.g., copper) complexes anchored in MOR zeolite. DFT calculations were first performed to identify the configuration of Cu-oxo complexes. We found that Cu-trioxo and bis (µ-oxo) dicopper are both stable under synthesis conditions. Moreover, Cu-trioxo was shown to be the most active structure toward C-H bond activation of methane.