01973nas a2200181   4500008004100000022001400041245015400055210006900209260012500278300001100403490000800414520116400422100001601586700002101602700002001623700001801643856013001661       2013                        eng d  a0021-960600aCorrelation between the variation in observed melting temperatures and structural motifs of the global minima of gallium clusters: an ab initio study0 aCorrelation between the variation in observed melting temperatur  aCIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScJAN  a0143030 v1383 a<p>We have investigated the correlation between the variation in the melting temperature and the growth pattern of small positively charged gallium clusters. Significant shift in the melting temperatures was observed for a change of only few atoms in the size of the cluster. Clusters with size between 31-42 atoms melt between 500-600 K whereas those with 46-48 atoms melt around 800 K. Density functional theory based first principles simulations have been carried out on Ga-n(+) clusters with n = 31, ... , 48. At least 150 geometry optimizations have been performed towards the search for the global minima for each size resulting in about 3000 geometry optimizations. For gallium clusters in this size range, the emergence of spherical structures as the ground state leads to higher melting temperature. The well-separated core and surface shells in these clusters delay isomerization, which results in the enhanced stability of these clusters at elevated temperatures. The observed variation in the melting temperature of these clusters therefore has a structural origin. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4772470]</p>1 aSusan, Anju1 aKibey, Aniruddha1 aKaware, Vaibhav1 aJoshi, Kavita  uhttps://library.ncl.res.in/content/correlation-between-variation-observed-melting-temperatures-and-structural-motifs-global-001728nas a2200229   4500008004100000245013600041210006900177260000800246300001600254490000700270520092300277100002201200700001801222700001801240700001601258700002001274700001901294700001801313700001801331700002301349856012601372       2021                        eng d00aCopolymers of bipyridinium and metal (Zn & Ni) porphyrin derivatives; theoretical insights and electrochemical activity towards CO20 aCopolymers of bipyridinium and metal Zn Ni porphyrin derivatives  cJUN  a19844-198550 v113 aThis study reports the electropolymerization of novel keto functionalized octaethyl metal porphyrins (Zn2+ and Ni2+) in the presence of 4,4 `-bipyridine (4,4 `-bpy) as a bridging nucleophile. The polymer films were characterized by electrochemical, spectroscopic (UV-Vis, XPS, FT-IR and Raman spectroscopy) and imaging (AFM and SEM) techniques. The absorption and electronic spectra confirm the presence of both porphyrin and 4,4 `-bipyridine units in the film. The surface morphology reveals homogeneous film deposition with average roughness values of approx. 8 nm. The theoretical studies performed offered insights into the interplay of different metal centres (Zn2+ and Ni2+) and the keto functionality of the porphyrin unit in the formation of copolymer films. The electrochemical interaction of polymer films with CO2 suggests a reversible trap and release of CO2 with low energy barriers for both the polymers.1 aKochrekar, Sachin1 aKalekar, Ajit1 aMehta, Shweta1 aDamlin, Pia1 aSalomaki, Mikko1 aGranroth, Sari1 aMeltola, Niko1 aJoshi, Kavita1 aKvarnstrom, Carita  uhttps://library.ncl.res.in/content/copolymers-bipyridinium-and-metal-zn-ni-porphyrin-derivatives-theoretical-insights-and02252nas a2200265   4500008004100000022001400041245012200055210006900177260000800246300001200254490000700266520136800273653002101641653002301662653002001685653002401705653002301729100001701752700002001769700001801789700001701807700001801824700001701842856012701859       2025                        eng d  a1613-681000aChlorophobic iron hydrogen phosphite as OER-active electrocatalyst in anion exchange membrane (sea)water electrolysis0 aChlorophobic iron hydrogen phosphite as OERactive electrocatalys  cAUG  a25057810 v213 a<p>
	Seawater electrolysis is recognized as a promising technology to cater to the worldwide drive for sustainable hydrogen production; however, its practical viability is often hindered by the inevitable anode corrosion arising from the electrode side reactions owing to the presence of high chloride content which eventually degrade the electrode performance eventually. Herein, the design of unprecedented ammonium iron hydrogen phosphite (FeHPhi) along with a trace amount of Cu, is reported as the unique and much desired electrode material for seawater electrolysis due to its special chloride repellant nature along with great electrocatalytic activity toward water oxidation. The [HPO3](2-) oxoanion as Lewis base in the structure effectively restricts chloride ions, while the Fe center acts as Lewis acid offering an active site for water oxidation, also well-supported theoretically. Leveraging this frustrated Lewis pair combination, the electrocatalyst achieves a high current density of 500 mA cm(-2) at 344 mV overpotential in alkaline real seawater with impressive robustness to sustain for 200 h when operated under chlorine evolution reaction dominating region (&gt;2 V). The electrocatalyst also demonstrates superior performance in anion exchange membrane freshwater and seawater electrolysis, demonstrating its potential applicability.</p>
10aAEM electrolyzer10achloride repellant10aelectrocatalyst10ahydrogen production10aseawater oxidation1 aDas, Chandni1 aSinha, Nibedita1 aNair, Aathira1 aPal, Santanu1 aJoshi, Kavita1 aRoy, Poulomi  uhttps://library.ncl.res.in/content/chlorophobic-iron-hydrogen-phosphite-oer-active-electrocatalyst-anion-exchange-membrane