Mo3(C6X6)2 (X = NH,S,O) monolayers: two-dimensional conductive metal–organic frameworks as effective electrocatalysts for the nitrogen reduction reaction

Electrocatalytic Reduction of N2 to NH3 Over Defective 1T′‐WX2 (X=S, Se, Te) Monolayers

“…The amount of charge transferred to N 2 at vacancy defects is in line with its adsorption strength. Over the antisite defects, the N 2 adsorption strength and the amount of transferred charge do not correlate well to each other, which has also been reported in a number of literature [6a,23b,24] . Yet, no clear explanation has been provided.…”

“…In aqueous solution, protons required for NRR come from the solution. As the defects are also active for HER, it is regarded as a competitor of NRR [6a,23b] . HER inevitably lowers the faradaic efficiency and the ammonia selectivity of NRR.…”

Single Transition Metal Atoms Anchored on Defective MoS2 Monolayers for the Electrocatalytic Reduction of Nitric Oxide into Ammonia and Hydroxylamine

“…3 Currently, industrial production of NH 3 still follows the Haber−Bosch process, which operates at high temperatures (400−500 °C) and pressures (200−250 bar). 4,5 Additionally, the necessary H 2 feedstock of the Haber−Bosch process potentially bears serious safety issues, whose production causes substantial carbon emission. 6 In recent years, an alternative way, electrocatalytic N 2 reduction (eNRR) into NH 3 , has been extensively studied, 7−9 which is performed at room temperature and generates electric energy from solar or wind energy.…”

“…but also regarded as an important energy storage medium (NH 3 can be easily condensed into a liquid with 17.6 wt % high hydrogen content) and carbon-free energy carrier. , There is a large demand for NH 3 , whose global production is over 150 million tons per year . Currently, industrial production of NH 3 still follows the Haber–Bosch process, which operates at high temperatures (400–500 °C) and pressures (200–250 bar). , Additionally, the necessary H 2 feedstock of the Haber–Bosch process potentially bears serious safety issues, whose production causes substantial carbon emission . In recent years, an alternative way, electrocatalytic N 2 reduction (eNRR) into NH 3 , has been extensively studied, − which is performed at room temperature and generates electric energy from solar or wind energy.…”

Mo3(C6O6)2 monolayer as a promising electrocatalyst for the CO2 reduction reaction: a first-principles study

“…[38][39][40] In particular, Mo centered M 3 (C 6 X 6 ) 2 monolayers were predicted to be effective catalysts to promote the nitrogen reduction reaction. 41 Since the Mo center can selectively activate the inert NRN bond of N 2 , it is rather interesting to find out if the Mo 3 (C 6 O 6 ) 2 monolayer can also effectively activate the CQO bond and catalyze the CRR? Here, by performing first principles calculations, we have explored the potential of the Mo 3 (C 6 O 6 ) 2 monolayer as an electrocatalyst for the CRR.…”