Abstracts Book - IMRC 2018

• SC2-O021 Invited Talk
COMPUTATIONAL DESIGN OF NANOSTRUCTURES FOR ENERGY
MATERIALS: A PATHWAY TOWARDS CARBON-NEUTRAL CYCLE
Caetano Rodrigues Miranda 1
1 Universidade de São Paulo, IFUSP, Brazil.
Nanostructured materials are promising systems for energy storage and
conversion. These systems potentially can be design to have their catalytic,
adsorption, kinetic properties enhanced. In this talk, we will highlight insights based
on the computational materials design studies at IFUSP of nanostructured materials
for i) hydrogen production and water splitting, ii) ethanol catalysis for alcohol direct
fuel cells and iii) solar fuels conversion. To explore the stability and characterize the
nanostructures, we perform first principles calculations based on Density
Functional Theory with dispersion corrections. On the hydrogen production, the
influence of the curvature radius on the electronic band structure and the ability to
water splitting for transition metal dichalcogenide nanotubes were investigated.
The MoS2 and WS2 nanotubes show potential for hydrogen production due their
intrinsic band gap and the oxidizing/reduction energies. Additionally, we study the
catalytic and adsorption of ethanol and hydrogen on metallic (M) core-shell based
nanoparticles, with M=Pt, Pd, Au, Ag and Ni. Interestingly, there is no significant
energy barrier for H2 dissociation at the surface of Au@Pd NP, and the H 2 molecule
can spontaneously dissociates. The relationship between the geometrical details,
electronic structure and adsorption energies were also explored and indicate
favorable properties regarding the ethanol oxidation, which can be used for a
rational design of nanostructured based materials for ethanol catalysis. Moreover,
low cost Sn based metallic and oxide nanoparticles have been investigated to
selectively convert CO2 to organic feedstocks, particularly the formic acid
production. In this direction, the results based on first principles calculations
clarifies details on the possible mechanisms involved in the conversion of CO2 into
formic acid due to the catalytic activity of Sn based nanostructures.
Acknowledgment:
The author gratefully acknowledges the financial support CNPq, CAPES, and
FAPESP Brazilian funding agencies.
Keywords: Nanostructures, Ethanol, DFT
Presenting authors email: crmiranda@usp.br