First principles-based exploration of dinitrogen activation

Nitrogen activation in an energy efficient way is a long standing problem which limits the cost effective way for ammonia synthesis.  The presentation will be centered around the exploration of ways for activation of dinitrogen through first principles based calculations. The investigation for adsorption and dissociation of dinitrogen on monometallic and bimetallic transition metal clusters will be presented. Furthermore, the practically feasible case of dinitrogen dissociation on transition metal doped MgO surface will also be discussed. These findings throw some light about potential routes for dinitrogen activation which is crucial for ammonia synthesis.

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