12210nas a2200289 45000080041000000220014000412450146000552100069002012600008002703000011002784900008002895201119900297653001111496653000811507653005211515653002111567100002011588700002311608700003011631700002511661700001911686700002211705700001811727700002111745700002711766856012711793 2021 eng d a1385-894700aGreen route for carbonylation of amines by CO2 using Sn-Ni-O bifunctional catalyst and theoretical study for finding best suited active sites0 aGreen route for carbonylation of amines by CO2 using SnNiO bifun cSEP a1294390 v4193 a

Reaction between n-alkylamine and CO2 has gained interest due to the demand for the dialkylurea for various applications. For the first time, the tool Mathematica was used to analyze the experimental data with an idea to derive an equation which determines the best suited active sites for any given input set of dependent parameters. The equation can further be used to predict the product yield with the known values of active sites for a reaction. Among several Sn containing mixed oxides, Sn-Ni oxide (Sn-Ni-O) was found to be the better performing catalyst. The studies indicate that the formation of new defect sites when NiO and SnO2 are in the mixed state and possibly a solid solution enhances the catalytic efficiency. There are two main reasons for improved catalytic performance; one, mixing of SnO2 into NiO which reduces the number of holes (h+) localized on lattice oxygen (O2−+ h+→ O•−) and two, smaller SnO2 particles are dispersed on the bigger particle NiO which alters the acidic and basic active sites in the catalyst. FT-IR adsorption study with amine and CO2 helped in deriving a plausible mechanism for this reaction. Under optimized reaction condition, Sn1.1-Ni-O-600 gave 77.3% of n-butylamine conversion and 75.7% of yield for 1,3-dibutylurea. The versatility of the catalyst was tested for carbonylation of different aliphatic and aromatic amines, diamine and hydroxy amine with CO2.

10aamines10aCO210aMixed oxide catalyst and bi-functional catalyst10aSubstituted urea1 aKulal, Nagendra1 aVetrivel, Rajappan1 aGopinath, Chinnakonda, S.1 aRavindran, Rahul, K.1 aRao, Vinod, N.1 aShetty, Manjunath1 aShrikanth, R.1 aRangappa, Dinesh1 aShanbhag, Ganapati, V. uhttp://library.ncl.res.in/content/green-route-carbonylation-amines-co2-using-sn-ni-o-bifunctional-catalyst-and-theoretical01738nas a2200253 4500008004100000022001400041245012800055210006900183260000900252490000700261520089200268653000901160653000801169653001501177653001301192653002601205100002101231700002101252700002201273700001601295700002901311700001801340856012601358 2023 eng d a1867-388000aMechanistic insights into near ambient pressure activity of intermetallic NiZn/TiO2 catalyst for CO2 conversion to methanol0 aMechanistic insights into near ambient pressure activity of inte cJAN 0 v153 a

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.

10aCCUS10aCO210aIn-situ IR10aMethanol10anear ambient pressure1 aDongapure, Pavan1 aTekawadia, Jyoti1 aThundiyil, Shibin1 aCaha, Ihsan1 aDeepak, Francis, Leonard1 aDevi, Nandini uhttp://library.ncl.res.in/content/mechanistic-insights-near-ambient-pressure-activity-intermetallic-nizntio2-catalyst-co201654nas a2200193 4500008004100000022001400041245010800055210006900163260000800232490000800240520099200248653000801240653001201248653000801260653002601268100002001294700001801314856012801332 2024 eng d a1093-326300aSingle-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociation0 aSingleatom alloys of Cu211 with earthabundant metals for enhance cJAN0 v1263 a

CO2, a byproduct from various industrial reactions, must not be released into the atmosphere and should be managed through capture, conversion, and utilization. The first step in converting CO2 into valuable products is to break the C-O bond. This work focuses on designing Single Atom Catalysts (SACs) by doping Cu(211) surface with 13 different s, p, and d block elements with an aim to minimize the activation barrier for C-O bond cleavage. Our work demonstrates that SACs of Mg/Al/Pt@Cu(211) favor CO2 chemisorption compared to Cu(211) where CO2 physisorbs. The barrier for CO2 dissociation is lowest for Mg@Cu(211) and it increases in the order Mg@Cu(211) < Al@Cu(211) < Pt@Cu(211) < Zn@Cu(211) < Ga@Cu(211) < Cu@Cu(211) < Pd@Cu(211). These findings suggest that doping Cu(211) with earth-abundant metal like Mg can potentially be a viable catalyst for CO2 conversion, providing a promising solution to reduce carbon footprint and mitigate climate change.

10aCO210aCu(211)10aDFT10aSingle atom catalysts1 aThakkar, Kavita1 aJoshi, Kavita uhttp://library.ncl.res.in/content/single-atom-alloys-cu211-earth-abundant-metals-enhanced-activity-towards-co2-dissociation