Carbon Nanostructures for Energy and Environmental Application

Abstract

Hydrogen generation and purification, carbon monoxide sequestration and solar energy conversion are key problems that need to be resolved to achieve a sustainable energy economy and reduce, if not reverse, global warming.
Using first principles calculations based on Density Functional Theory (DFT) we have demonstrated that key reactions involved in these processes can be achieved using carbon nanostructures, where the reactive sites can be regenerated by the deposition of carbon decomposed from the reactants (methane or carbon monoxide) to make the reactions self-sustained. Moreover, using a novel time-dependent DFT approach, we have explored ways to improve the adsorption spectra of molecular assemblies for optimal solar energy conversion.
Our results indicate that carbon nanostructures hold great promise for clean energy and environmental technology applications.

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