Research highlight: First-principles-driven catalyst design protocol of 2D/2D heterostructures for electro-and photocatalytic nitrogen reduction reaction

This perspective article discussed the study of 2D/2D heterostructures for electro- and photocatalytic Nitrogen reduction reaction (NRR). It is written by three research groups: (1) High-Performance Computing Unit (CECC-HCU), Center of Excellence on Catalysis and Catalytic Reaction Engineering (CECC), Chulalongkorn University, Bangkok, Thailand, (2) School of Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima,  Thailand, and (3) National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA), Thailand
The research trend and the method how to use density functional theory to study the 2D/2D heterostructures for electro- and photocatalytic NRR are revealed in this article.

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