@article {49055,
	title = {Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction},
	journal = {Inter.},
	volume = {58},
	year = {2024},
	month = {MAR },
	pages = {1345-1358},
	type = {Article},
	abstract = {<p>
	Robust electrocatalytic atom pair compositions (APCs) where Nitrogen Reduction Reaction (NRR) is more enhanced over competing Hydrogen Evolution Reaction (HER) is searched for using computational studies based on Density Functional Theory based methods. Atomic pairs are anchored on mechanically and thermally stable graphene surfaces. A wide range of transition metal based atom pair compositions from 3d, 4d, and 5d groups are systematically investigated for reduction of dinitrogen molecule with lower reduction barrier as compared to HER. APR compositions of Ni-Rh with an overall limiting potential of -0.22 V, Fe-W with an overall limiting potential of -0.26 V and Co-Pt with an overall limiting potential of -0.28 V are identified as the most potent atomic pairs for enhanced nitrogen reduction reaction over the HER. Finally, the performance of most potent composition, viz., Ni-Rh is validated to be consistent with respect to their thermodynamic stability and performance within the solvent effects.</p>
},
	keywords = {Atom pair catalysts, Density Functional Theory (DFT), Electrochemical nitrogen reduction reaction (eNRR), hydrogen evolution reaction (HER), IR stretching frequencies, N-N bond length},
	issn = {0360-3199},
	doi = {10.1016/j.ijhydene.2024.01.203},
	author = {Verma, Tushar Singh and Dar, Afshana Hassan and Dar, Manzoor Ahmad and Selvaraj, Kaliaperumal and Krishnamurty, Sailaja}
}
@article {49619,
	title = {Mimicking characteristics of cast iron for enhanced electrocatalytic dehydrogenation of methane},
	journal = {Fuel},
	volume = {381},
	year = {2025},
	month = {FEB},
	pages = {133674},
	type = {Article},
	abstract = {<p>
	Enhancing the efficiency of methane dehydrogenation through chemical modification of electrocatalytic iron surfaces with impurities that resemble cast iron properties is demonstrated computationally using Density Functional Theory methodologies. Investigating methane dehydrogenation on thermally stable Fe surfaces with discrete planes and anchoring impurities such as Al, C, and Si minimized reduction barriers. Electrochemical treatment of methane on these robust surfaces yields clean hydrogen and carbon-based compounds, such as carbon nanomaterials and carbon black. As for the most efficient active sites for enhanced methane dehydrogenation, the active plane 100 with 5.5 \% C impurities and 0.51 eV reduction barrier is determined to be the most dependable, followed by the active plane 110 with 5.5 \% Si impurities and the lower 0.98 eV reduction barrier. Utilizing CI-NEB (Nudged Elastic Band), the dissociation barrier investigation established the electrolytic catalysts{\textquoteright} performance. This work paves the way for experimentalists and demonstrates the economic viability of Fe-based catalysts for the Catalytic Dehydrogenation of Methane.</p>
},
	keywords = {carbon black, Density Functional Theory (DFT), Dry methane reforming (DMR), Electrochemical methane dehydrogenation, Fe surface catalyst},
	issn = {0016-2361},
	doi = {10.1016/j.fuel.2024.133674},
	author = {Verma, Tushar Singh and Devi, R. Nandini and Krishnamurty, Sailaja}
}
