Nitrogen-free TMS<sub>4</sub>-centers in metal–organic frameworks for ammonia synthesis
Xingshuai Lv, Wei Wei, Hao Wang, Fengping Li, Baibiao Huang, Ying Dai, Timo Jacob
Abstract
MOFs for N<sub>2</sub> reduction: performing first-principles high-throughput screening on a series of 2D TM–BHT, we could show that a subtle synergism between TMS<sub>4</sub> active centers and the ligands is a prerequisite for a high NRR performance, properties which Mo–BHT seems to fulfill.
Topics & Concepts
AmmoniaThroughputNitrogenChemistryComputer scienceOrganic chemistryOperating systemWirelessAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesMetal-Organic Frameworks: Synthesis and Applications