01753nas a2200145 4500008004100000245010300041210006900144260000800213490000600221520119000227100002601417700002001443700002601463856011801489 2022 eng d00aTailoring the properties of Ni(111)/graphone interfaces by intercalation of Al and Na: a DFT study0 aTailoring the properties of Ni111graphone interfaces by intercal cNOV0 v83 a

With the incredible discovery of graphene (Gr), all of the properties studied to date suggest that it has promising applications in the development of semiconductor, spintronic, insulating, and polymer materials. However, efforts are still underway to fully understand the nature of metal–graphone(GrH) interaction in order to offer better scope for tuning the electronic and magnetic properties, which can be performed by intercalation of atoms via metal support on graphene. We chose metal atoms belonging to the s and p blocks, namely Na and Al, respectively, as the intercalating atoms. Herein, the maximum coverage of a monolayer of Na and Al was comparatively studied on a Ni(111) surface. Significant changes in the magnetic and electronic properties at the Ni(111)/graphone interface were observed upon intercalation. Of the two intercalating metal atoms, Na proved to be more effective, such that the magnetic properties of the surface Ni were only slightly decreased, and the graphone also showed better magnetic properties than in the absence of Na.

1 aArchana, Ramakrishnan1 aJoshi, Niharika1 aRaja, Thirumalaiswamy uhttp://library.ncl.res.in/content/tailoring-properties-ni111graphone-interfaces-intercalation-al-and-na-dft-study02479nas a2200325 4500008004100000245010800041210006900149260000800218300001400226490000600240520139800246653001601644653002401660653002601684653002301710653001501733653001701748100002101765700002601786700002901812700002901841700002501870700002601895700002101921700002201942700001601964700002601980700002602006856012102032 2023 eng d00aMnXWO4 nanostructure-based catalysts for single-step oxidation of cyclohexane and methane to oxygenates0 aMnXWO4 nanostructurebased catalysts for singlestep oxidation of  cAPR a7245-72580 v63 a

Activation of the C-H bond in cyclohexane (CYH) and methane is a crucial step to obtain desirable oxygenated products using nanostructured catalyst and is a great challenge and an efficient route to mitigate the inauspicious effects of climate change. The active sites were identified using XRD, HR-TEM, SEM, N2 sorption analysis, TPR, Raman, XPS, TGA, in situ DRIFT, XAS, etc. In optimal reaction conditions, 46% of CYH was converted into adipic acid (AA) on MnxWO4 nanostructures within 6 h. The recyclability test confirmed the catalyst heterogeneity, which revealed no appreciable loss of catalytic activity even after three consecutive reactions. In situ DRIFT study reveals that CYH is oxidized to cyclohexanone and cyclohexanol (KA oil) and is further oxidized to AA via carboxylate intermediates. DFT studies disclosed that MnOx species are responsible for the C-H activation of CYH, and the Mn2+/Mn3+ redox centers play a vital role in the absorption of KA oil to form AA. Herein, we demonstrated the significant role of the ``MnOx'' species and that adequate Lewis and Bronsted acidic sites, redox centers of (Mn2+/Mn3+), and lattice oxygen are accountable for the CYH conversion toward the AA. Additionally, we have reported the oxidation of methane to methanol (146 mu mole per gram of catalyst) in the presence of water at 75 degrees C without over-oxidation products.

10aAdipic Acid10aC-H bond activation10aCyclohexane oxidation10amethane activation10aMnOx chain10aRedox center1 aPrabu, Marimuthu1 aManikandan, Marimuthu1 aSamal, Pragnya, Paramita1 aGurrala, Lakshmi, Prasad1 aMekala, Siva, Prasad1 aArchana, Ramakrishnan1 aNayak, Chandrani1 aBhattacharyya, D.1 aJha, S., N.1 aKrishnamurty, Sailaja1 aRaja, Thirumalaiswamy uhttp://library.ncl.res.in/content/mnxwo4-nanostructure-based-catalysts-single-step-oxidation-cyclohexane-and-methane01921nas a2200289 4500008004100000022001400041245012100055210006900176260000900245300001100254490000800265520098600273653001601259653002601275653001801301653001001319653001401329653001701343653000801360100002101368700001901389700002201408700002601430700002001456700002601476856012901502 2023 eng d a2468-823100aNitric acid free cyclohexane to adipic acid production using nickel and vanadium incorporated AlPO-5 molecular sieve0 aNitric acid free cyclohexane to adipic acid production using nic cAPR  a1130510 v5403 a

Rationally designing a stable and sustainable metal oxide supported over the molecular sieve catalysts for oxidizing cyclohexane (CYH) to adipic acid (AA) is vital in industrial applications. The in-situ hydrothermal synthesis method successfully incorporated vanadium and nickel into the aluminium phosphate-5 (AlPO-5) molecular sieves (MFI structure). The XPS and NH3 TPD analysis disclosed that the addition of Ni into V-AlPO-5 stabilizes the ratio of V4+/V5+, creating strong acidic sites and the formation of NiOOH, which are a vital role for the selective CYH oxidation to AA. An in-situ DRIFT study reveals that nickel takes part in the formation of dicarboxylate ions as an intermediate to form AA. Our catalytic studies profoundly suggested that the Ni0.1V0.2AlPO-5 catalyst used for CYH oxidation gives better selectivity towards AA (53%) in the presence of oxygen at an appropriate amount of solvent without an initiator or promoter within a short time (3h).

10aAdipic Acid10aCyclohexane oxidation10aIn situ DRIFT10aNiOOH10aNiVAlPO-510aRatios ofV4+10aV5+1 aPrabu, Marimuthu1 aSharma, Shweta1 aRaja, Abhishekram1 aArchana, Ramakrishnan1 aSamruddhi, Mane1 aRaja, Thirumalaiswamy uhttp://library.ncl.res.in/content/nitric-acid-free-cyclohexane-adipic-acid-production-using-nickel-and-vanadium-incorporated