The molecular basis of clean energy Elucidating the mechanism of homogeneously catalyzed hydrogen production from methanol

We urgently need to address the issues of climate change and clean energy crisis. Our contemporary infrastructure heavily relies on fossil derived fuels which are continually deteriorating the health of our planet. A possible solution is to develop clean energy infrastructure to power our society, for example by using hydrogen as the power source. Methanol, which is a vector of hydrogen, is an interesting molecule in this regard. It is therefore important to understand the how hydrogen can be produced from methanol in an efficient manner. This PhD thesis is dedicated to understand the mechanism of hydrogen production from methanol and related molecules over homogeneous catalysts at an atomistic level. Extensive Quantum Chemistry based calculations have been performed for mechanistic elucidation, and inference for design of new and more effective catalysts have been presented.