Efficient Hydrogen Generation Through Improved Catalytic Pathway Prediction on Layered Materials

A humongous resource of hydrogen (H2) for sustainable and green environment does exist in the form of feedstock molecules like water (H2O) and hydrocarbon (CH4).

The present proposal aims at efficient and sustainable hydrogen generation through developing more accurate transition pathway prediction technique as compared to the available ones, with a prime focus on two-dimensional (2D) materials and to envisage the catalytic reaction mechanism for H2O and CH4 dissociation on such 2D materials to achieve efficient H2 production.

The layered materials, that would be tackled in the current proposal are functionalized and defected mono and bilayers of Transition Metal Dichalcogenides (TMDC).

The successful implementation of the proposed research will be completed by constructing a rare database exclusively consisting of all the considered materials with corresponding dissociative chemisorption maps.

The interdisciplinary nature of the proposed work will immediately connect different scientific community from computational materials science, materials chemistry and nanotechnology, with a constant feedback between experiment and theory in energy harvesting.

This work will provide a deeper understanding of the fundamental aspects of structural, chemical and catalytic properties of the consciously chosen 2D TMDC, that will make a long-term impact both from the perspective of newly developed more accurate transition pathway prediction technique and unique database of layered materials.