01159nas a2200169 4500008004100000022001400041245010400055210006900159260008400228300001400312490000700326520046200333100001900795700002700814700002100841856012700862 2010 eng d a0366-702200aConvenient approach to the synthesis of different types of schiff's bases and their metal complexes0 aConvenient approach to the synthesis of different types of schif a1-5 KANDA-SURUGADAI CHIYODA-KU, TOKYO, 101-8307, JAPANbCHEMICAL SOC JAPANcOCT a1078-10790 v393 a

Various metal complexes derived from different Schiff bases are conveniently prepared using solvent-free condensation reactions in one-pot synthesis, resulting in significantly enhanced yields Initial calorimetric studies, and/or TGA of reaction mixtures, led to better optimization of reaction conditions The ligands like mines, hydrazones, semicarbazones, and nitrones are also synthesized by this method, thus this process is general and expedient

1 aPradhan, Kiran1 aSelvaraj, Kaliaperumal1 aNanda, Ashis, K. uhttps://library.ncl.res.in/content/convenient-approach-synthesis-different-types-schiffs-bases-and-their-metal-complexes-002343nas a2200229 4500008004100000022001400041245011800055210006900173260000800242490000700250520149600257653002801753653001901781653002801800653002101828653003201849100002501881700002901906700002701935700002601962856012501988 2023 eng d a1439-423500aCan Li atoms anchored on boron- and nitrogen-doped graphene catalyze dinitrogen molecules to ammonia? a DFT study0 aCan Li atoms anchored on boron and nitrogendoped graphene cataly cJUN0 v243 a

The most successful electrochemical conversion of ammonia from dinitrogen molecule reported to date is through a Li mediated mechanism. In the framework of the above fact and that Li anchored graphene is an experimentally feasible system, the present work is a computational experiment to identify the potential of Li anchored graphene as a catalyst for N-2 to NH3 conversion as a function of (a) minimum number of Li atoms needed for anchoring on graphene sheets and (b) the role of chemical modification of graphene surfaces. The studies bring forth an understanding that Li anchored graphene sheets are potential catalysts for ammonia conversion with preferential adsorption of N-2 through end-on configuration on Li atoms anchored on doped and pristine graphene surfaces. This mode of adsorption being characteristic of Nitrogen Reduction Reaction (NRR) through enzymatic pathway, examination of the same followed by analysis of electronic properties demonstrates that tri-Li atoms (Tri Atom Catalysts, TACs) are more efficient as catalysts for NRR as compared to two Li atoms (Di Atom Catalysts, DACs). Either way, the rate determining step was found to be *NH2 ->*NH3 step (mixed pathway) with Delta G(max)=1.02 eV and *NH2-*NH3 ->*NH2 step (enzymatic pathway) with Delta G(max)=1.11 eV for 1B doped TAC and DAC on graphene sheet, respectively. Consequently, this work identifies the viability of Li anchored graphene based 2-D sheets as hetero-atom catalyst for NRR.

10acomputational chemistry10aGraphene Sheet10aheterogeneous catalysis10aLi Nanoparticles10aNitrogen Reduction Reaction1 aVerma, Tushar, Singh1 aSamal, Pragnya, Paramita1 aSelvaraj, Kaliaperumal1 aKrishnamurty, Sailaja uhttps://library.ncl.res.in/content/can-li-atoms-anchored-boron-and-nitrogen-doped-graphene-catalyze-dinitrogen-molecules02052nas a2200265 4500008004100000022001400041245015000055210006900205260000900274300001400283490000700297520102600304653002401330653003601354653005501390653003801445653003001483653002001513100002501533700002501558700002401583700002701607700002601634856012601660 2024 eng d a0360-319900aComputational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction0 aComputational identification of most potent atom pair catalysts  cMAR  a1345-13580 v583 a

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.

10aAtom pair catalysts10aDensity Functional Theory (DFT)10aElectrochemical nitrogen reduction reaction (eNRR)10ahydrogen evolution reaction (HER)10aIR stretching frequencies10aN-N bond length1 aVerma, Tushar, Singh1 aDar, Afshana, Hassan1 aDar, Manzoor, Ahmad1 aSelvaraj, Kaliaperumal1 aKrishnamurty, Sailaja uhttps://library.ncl.res.in/content/computational-identification-most-potent-atom-pair-catalysts-electrocatalytic-nitrogen