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DFT with the SIESTA code by W. Orellana et al. showing that Carbon NanoTubes and transition metal porphyrin MnP complex satisfies the initial conditions toward the oxygen reduction reaction which potentially can substitute platinum in polymer electrolyte membrane (PEM) fuel cells.

SIESTA code has been used to provide an insight into nanocatalysis: A. Lyalin et al. demonstrated that gold nanoparticles deposited on the hexagonal boron nitride/gold h-BN/Au(111) surface provide catalytically active sites for the effective oxygen reduction reaction (ORR). One step closer to developing an effective electrocatalyst.

Nitrogen-rich carbon nanoclusters

Carbon nitride materials have extraordinary potential in various applications, including catalysis, filled/particles, and super hard materials. However, synthesis and analysis of the nanostructures is still a challenge. In this study, SIESTA DFT simulations of structure and stability of novel nitrogen-rich CN nano-cages complemented experimental XPS, AFM and TEM results providing an insight into the nature of the peaks observed with the mass spectrometry. ACS Nano, 3 (11), 3352-3357 (2009)