@article {48193,
	title = {Doped 2D VX2 (X = S, Se, Te) monolayers as electrocatalysts for ammonia production: a DFT based study},
	journal = {Applied Surface Science},
	volume = {602},
	year = {2022},
	month = {NOV},
	pages = {154401},
	type = {Article},
	abstract = {<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 {\textquoteleft}{\textquoteleft}donor-acceptor {\textquoteleft}{\textquoteleft} 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>
},
	keywords = {1T and 2H phases, DFT, electrocatalysts, Nitrogen Reduction Reaction, Non metal dopants, Vanadium dichalcogenides},
	issn = {0169-4332},
	doi = {10.1016/j.apsusc.2022.154401},
	author = {Maibam, Ashakiran and BabaRao, Ravichandar and Krishnamurty, Sailaj A.}
}
@article {49007,
	title = {Metal-organic framework-derived mesoporous B-doped CoO/Co@N-doped carbon hybrid 3D heterostructured interfaces with modulated cobalt oxidation states for alkaline water splitting},
	journal = {Small},
	volume = {19},
	year = {2023},
	month = {AUG},
	type = {Article},
	abstract = {<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>
},
	keywords = {3D heterostructures, B-doped metal-oxides, electrocatalysts, hydrogen evolution reactions, metal-organic frameworks, oxygen evolution reactions},
	issn = {1613-6810},
	doi = {10.1002/smll.202301405},
	author = {Cha, Dun Chan and Singh, Thangjam Ibomcha and Maibam, Ashakiran and Kim, Tae Hyeong and Nam, Dong Hwan and BabaRao, Ravichandar and Lee, Seunghyun}
}
