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-study02595nas a2200277   4500008004100000022001400041245018300055210006900238260000800307490000700315520155700322653002401879653002501903653002101928653003301949653002901982653003102011100001902042700002902061700002202090700002102112700002002133700002502153700001902178856012002197       2023                        eng d  a1613-681000aMetal-organic framework-derived mesoporous B-doped CoO/Co@N-doped carbon hybrid 3D heterostructured interfaces with modulated cobalt oxidation states for alkaline water splitting0 aMetalorganic frameworkderived mesoporous Bdoped CoOCoNdoped carb  cAUG0 v193 a<p>
	Heteroatom-doped transition metal-oxides of high oxygen evolution reaction (OER) activities interfaced with metals of low hydrogen adsorption energy barrier for efficient hydrogen evolution reaction (HER) when uniformly embedded in a conductive nitrogen-doped carbon (NC) matrix, can mitigate the low-conductivity and high-agglomeration of metal-nanoparticles in carbon matrix and enhances their bifunctional activities. Thus, a 3D mesoporous heterostructure of boron (B)-doped cobalt-oxide/cobalt-metal nanohybrids embedded in NC and grown on a Ni foam substrate (B-CoO/Co@NC/NF) is developed as a binder-free bifunctional electrocatalyst for alkaline water-splitting via a post-synthetic modification of the metal-organic framework and subsequent annealing in different Ar/H-2 gas ratios. B-CoO/Co@NC/NF prepared using 10% H-2 gas (B-CoO/Co@NC/NF [10% H-2]) shows the lowest HER overpotential (196 mV) and B-CoO/Co@NC/NF (Ar), developed in Ar, shows an OER overpotential of 307 mV at 10 mA cm(-2) with excellent long-term durability for 100 h. The best anode and cathode electrocatalyst-based electrolyzer (B-CoO/Co@NC/NF (Ar)(+)//B-CoO/Co@NC/NF (10% H-2)(-)) generates a current density of 10 mA cm(-2) with only 1.62 V with long-term stability. Further, density functional theory investigations demonstrate the effect of B-doping on electronic structure and reaction mechanism of the electrocatalysts for optimal interaction with reaction intermediates for efficient alkaline water-splitting which corroborates the experimental results.</p>
10a3D heterostructures10aB-doped metal-oxides10aelectrocatalysts10ahydrogen evolution reactions10ametal-organic frameworks10aoxygen evolution reactions1 aCha, Dun, Chan1 aSingh, Thangjam, Ibomcha1 aMaibam, Ashakiran1 aKim, Tae, Hyeong1 aNam, Dong, Hwan1 aBabaRao, Ravichandar1 aLee, Seunghyun  uhttps://library.ncl.res.in/content/metal-organic-framework-derived-mesoporous-b-doped-coocon-doped-carbon-hybrid-3d