Depletion of fossil fuels and tackling climate change are a major problem to the modern society. Electrochemical methods have gained more attention with its advantage in energy efficiency and ambient operating conditions in production of greener alternative fuels.
Though there is much experimental effort to find suitable catalyst/electrode candidates, underlying mechanisms are hard to be found, nor be validated by experimental means only. We use Density Functional Theory (DFT) calculations and Nudged Elastic Band (NEB) method to propose/or validate proposed mechanisms of electrochemical reactions.
The research we are currently conducting is conversion of methane to alcohols. Though often considered environmentally friendly fuel source, high transportation cost of gaseous methane is a clear disadvantage. Alcohols are not only free from this problem, but also more valuable than methanol. The current catalyst of interest are Iron oxides and Nb-doped Nickel oxides on Zirconia for production of methanol and ethanol, respectively.