p-Block-Element-Based Catalysts for Nitrogen Reduction Reaction: A Density Functional Theory Study

The nitrogen cycle is one of the significant cycles on Earth. Nitrogen fixation is crucial for plant and animal survival. Industrial nitrogen fixation (Haber-Bosch) under rigorous conditions nourishes a large population of human beings and dramatically promotes the progress of society. However, it has brought energy crises and environmental pollution. Electrocatalytic synthesis of ammonia under ambient conditions, as a substitution for industrial ammonia synthesis, is an extremely promising and sustainable method to realise nitrogen reduction. The research project provides cost-effective nitrogen reduction catalysts and more insights into material design and reaction mechanisms by computational chemistry.