@article {48756,
	title = {Mechanistic insights into near ambient pressure activity of intermetallic NiZn/TiO2 catalyst for CO2 conversion to methanol},
	journal = {ChemCatChem},
	volume = {15},
	year = {2023},
	month = {JAN },
	type = {Article},
	abstract = {<p>
	Ni-Zn pair is predicted through descriptor-based studies to be conducive for CO2 hydrogenation. In this study, NiZn (1 : 1) intermetallics supported on TiO2 is identified as a potential candidate for near ambient pressure activity. The effect of reduction temperature on the catalyst textural properties as well as on CO2 to methanol reduction are explored. Structural and microscopic studies provide clear evidence of phase evolution of NiZn alloy with increasing reduction temperatures, along with phase variations of Zn based oxides. Interface between NiZn intermetallics and ZnO nanoparticles observed at reduction temperature of 550 degrees C, seems to play a crucial role in making this system most active and selective to methanol. In addition, in-situ IR studies provide mechanistic insights and indicates the formation of methanolic species even at ambient pressure.</p>
},
	keywords = {CCUS, CO2, In-situ IR, Methanol, near ambient pressure},
	issn = {1867-3880},
	doi = {10.1002/cctc.202201150},
	author = {Dongapure, Pavan and Tekawadia, Jyoti and Thundiyil, Shibin and Caha, Ihsan and Deepak, Francis Leonard and Devi, R. Nandini}
}
@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}
}
