02002nas a2200241   4500008004100000022001400041245010600055210006900161260000800230300001100238490000800249520116900257653002101426653000801447653002101455653003201476653002201508653002901530100002201559700002501581700002901606856012501635       2022                        eng d  a0169-433200aDoped 2D VX2 (X = S, Se, Te) monolayers as electrocatalysts for ammonia production: a DFT based study0 aDoped 2D VX2 X S Se Te monolayers as electrocatalysts for ammoni  cNOV  a1544010 v6023 a<p>
	Electrocatalytic nitrogen fixation under ambient conditions on vanadium dichalcogenides (VX2) with non-metal dopants has been explored herein. Understanding the interface chemistry, inherent electronic and acute synergistic nature of non-metal dopants on two unique phases of VX2 has been meticulously explored through a scrutiny of several non-metal atoms as catalytic centers. The efficacity of N-2 chemisorption and N-N bond activation has been implemented as crucial parameters to realize boron and carbon doped VX2 monolayers to be electrocatalytically active for nitrogen reduction reaction (NRR). Detailed investigation on the NRR mechanism brings out the pivotal role of thermodynamic favourability for product formation obtained from Gibbs free energy differences. The charge transfer on N and pi-pi* orbital hybridization and electron ``donor-acceptor `` mechanism between the non-metal and N-2 has been found to modulate the electrocatalytic barrier for NRR on VX2 monolayers. This study proposes boron doped VS2 as an efficient chemically feasible, earth abundant sustainable electrocatalyst for NRR with an overpotential as low as 0.06 eV.</p>
10a1T and 2H phases10aDFT10aelectrocatalysts10aNitrogen Reduction Reaction10aNon metal dopants10aVanadium dichalcogenides1 aMaibam, Ashakiran1 aBabaRao, Ravichandar1 aKrishnamurty, Sailaj, A.  uhttps://library.ncl.res.in/content/doped-2d-vx2-x-s-se-te-monolayers-electrocatalysts-ammonia-production-dft-based-study