@article {49876,
	title = {Integrated flue gas CO2 capture and conversion to formate: a sustainable approach},
	journal = {ChemSusChem},
	volume = {18},
	year = {2025},
	month = {DEC },
	type = {Article},
	abstract = {<p>
	Industrial CO2 emissions, characterized by dilute streams and impurity complexity, demand energy-efficient mitigation strategies beyond conventional capture technologies. Here, an integrated CO2 capture and conversion (ICCC) system is reported employing a heterogenized iridium catalyst-hydroxyquinoline-ligated Cp*Ir-Cl immobilized on amine-functionalized silica-that directly converts CO2 from synthetic flue gas containing SOx, NOx, and O2 to formate with 100\% selectivity. The catalyst delivers remarkable activity, achieving turnover numbers up to 10,286 within 16 h. Density functional theory reveals that its square pyramidal geometry, induced by the hydroxyquinoline ligand, enhances Ir-N(ring) bond strength and electronic delocalization, thereby improving hydration energy, structural robustness, and catalytic efficiency. Importantly, the catalyst system demonstrates excellent durability, maintaining full activity over five regeneration cycles. Hydrogenation in a 1 M DABCO medium, followed by thermal decomposition of the amine-formate adduct at 150 degrees C, enables efficient lean amine regeneration, allowing subsequent flue gas capture and formate production without performance loss. This closed-loop strategy delivers a sustainable, contaminant-tolerant, and recyclable CO2-to-formate platform with strong promise for scalable industrial deployment.</p>
},
	keywords = {CO2 capture, flue gases, integrated capture and conversions, net zero future, Recycle},
	issn = {1864-5631},
	doi = {10.1002/cssc.202502039},
	author = {Kumar, Rohit and Majumder, Supriyo and Singh, Chadrodai Pratap and Samanta, Chanchal and Newalkar, Bharat L. and Krishnamurty, Sailaja and Das, Raj Kumar}
}
@article {50019,
	title = {When facets meet impurities: Trace gas dominance over CO2 adsorption on ZnO},
	journal = {Applied Surface Science},
	volume = {729},
	year = {2026},
	month = {MAY},
	pages = {166151},
	type = {Article},
	abstract = {<p>
	The catalytic hydrogenation of CO2 to methanol using Cu-ZnO/Al2O3 (CZA) is a key route for sustainable chemical production, when coupled with CO2-rich industrial off-gases. However, trace secondary gases, though present only at ppm levels, can poison active sites and suppress catalytic performance. In this work, we employ periodic density functional theory (DFT) to investigate interactions of H2S, SO2, NO2, NO, CO and CH4 with ZnO surfaces:(10(-)10), (10(-)11), (11(-)20), (10(-)13), and (11(-)22), and compared their adsorption pattern with CO2, the principle component of methanol synthesis. H2S dissociates on all the surfaces, SO2, and NO2 are chemisorbed, CH4 remains physisorbed, and NO, CO, and CO2 exhibit facet-dependent adsorption. Electronic structure analysis reveal that chemisorption occurs when surface energy states near the Fermi level overlap with HOMO of adsorbate, enabling charge transfer, whereas physisorption lacks such overlap. The adsorption strength follows the order: H2S SO2 NO2 NO CO CO2 CH4, suggesting that sulfur and nitrogen containing species exhibit strong chemisorption and compete with CO2 for active sites, potentially impacting the efficiency of methanol synthesis. These insights provide an atomic scale understanding of impurity-surface interactions and highlight potential role of ZnO as an efficient feed stock purifier for CO2-rich gas streams.</p>
},
	keywords = {CZA catalyst, flue gases, Valorization of CO2, ZnO},
	issn = {0169-4332},
	doi = {10.1016/j.apsusc.2026.166151},
	author = {Bhati, Meema and Joshi, Kavita}
}
