01981nas a2200241   4500008004100000022001400041245010800055210006900163260000800232300001400240490000600254520113500260653001801395653003001413653001301443653002501456653002301481653003301504653003401537100002501571700001701596856012601613       2018                        eng d  a2155-543500aB(C6F5)(3): catalyst or initiator? insights from computational studies into surrogate silicon chemistry0 aBC6F53 catalyst or initiator insights from computational studies  cJUL  a6163-61760 v83 a<p>One of the most promising recent developments in catalysis has been the use of the metal-free Lewis acid B(C6F5)(3) as a catalyst for a range of different chemical transformations. Perhaps the most impressive achievement in this regard is the recently accomplished in situ generation of SiH4 from surrogates (Simonneau and Oestreich, Nat. Chem., 2015,7, 816). However, what the current computational work, with density functional theory, reveals is that this process, in addition to being catalyzed by B(C6F5)(3), is also significantly dominated by a series of autocatalytic reactions. The results are further corroborated by the use of the energetic span model, which shows that the turnover frequency is higher for the newly proposed autocatalytic pathway in comparison to the conventional B(C6F5)(3)-catalyzed pathway. The current work therefore provides interesting new insights into surrogate silicon chemistry. But, more importantly, the current studies indicate that B(C6F5)(3) is likely to function more as an initiator rather than a pure catalyst in many metal-free transformations that have been reported to date.</p>10aautocatalysis10aDensity functional theory10aion-pair10aLewis acid catalysis10areaction mechanism10asurrogate silicone chemistry10atris(pentafluorophenyl)borane1 aBanerjee, Subhrashis1 aVanka, Kumar  uhttp://library.ncl.res.in/content/bc6f53-catalyst-or-initiator-insights-computational-studies-surrogate-silicon-chemistry02717nas a2200241   4500008004100000022001400041245011600055210006900171260000800240300001100248490000800259520187500267653002602142653001802168653001802186653002402204653002502228100002202253700002402275700003002299700001702329856012902346       2025                        eng d  a1387-700300aEfficient hydrogen liberation from autocatalytic wastewater treatment by green synthesized Ag2SeO3 nanocatalyst0 aEfficient hydrogen liberation from autocatalytic wastewater trea  cMAY  a1141060 v1753 a<p>
	Concerns about wastewater management, secure hydrogen storage, and interest in an affordable, effective, and user-friendly technique for releasing hydrogen have grown globally. Developing sustainable synthetic processes that result in industrially significant nanocatalyst to synergistically accelerate the evolution of hydrogen from wastewater treatment is extremely desirable. This work, for the first time, demonstrates the design and green fabrication of bactericidal silver selenite nanoparticles (Ag2SeO3 NPs) using the fungus Aspergillus niger for autocatalytic hydrogen production and methylene blue dye reduction by hydrolytic dehydrogenation of NaBH4. The morphology of Ag2SeO3 nanocatalysts with an average particle size of 60 nm was assessed by FETEM, while their surface chemistry, crystal structure, and optical properties were examined using XPS, XRD, and FTIR/ UV-Visible spectrophotometers, respectively. The sigmoidal trajectory of NaBH4 dehydrogenation with turnover frequencies (TOF) of 4750 mL g- 1 min- 1 suggested good autocatalytic activity of Ag2SeO3 NPs. The mechanistic study unveiled that autocatalysis was made possible by the creation of novel, active Ag co-catalyst which works synergistically with Ag2SeO3 NPs. For in-situ, real time assessment of Ag concentration during catalysis, hydrolysis of NaBH4 was carried out in the presence of methylene blue dye. The results showed that the active cocatalyst centers have a significant influence on autocatalytic hydrogen production at room temperature, reducing 98.8 % methylene blue (MB) dye in 6 min with a lesser hydrogen generation rate of 4174 mL g- 1 min- 1. The catalyst exhibited excellent stability and durability after fourth consecutive cycle, demonstrating its promise for long-term and recurring application in hydrogen liberation from autocatalytic MB dye reduction.</p>
10aAg2SeO3 nanoparticles10aAntibacterial10aautocatalysis10aHydrogen generation10aWastewater treatment1 aIslam, Sk, Najrul1 aAnsari, Ifra, Ilyas1 aGopinath, Chinnakonda, S.1 aAhmad, Absar  uhttp://library.ncl.res.in/content/efficient-hydrogen-liberation-autocatalytic-wastewater-treatment-green-synthesized-ag2seo3