01407nas a2200181   4500008004100000022001400041245011700055210006900172260007100241300001400312490000800326520067900334100002001013700002301033700002101056700001701077856013101094       2012                        eng d  a1520-610600aExploring the potential of doped zero-dimensional cages for proton transfer in fuel cells: a computational study0 aExploring the potential of doped zerodimensional cages for proto  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcAUG  a9803-98110 v1163 a<p>Calculations with density functional theory (DFT) and MP2 have been done to investigate the potential of recently synthesized durable zero-dimensional (OD) nitrogen-based cage structures to perform as efficient proton-exchange membranes (PEMs) in fuel cells. Our calculations suggest that the hydrogenated 0-D cages, in combination with hydrogen-bonding 1,2,3- and 1,2,4-triazole molecules, would perform as highly efficient PEMs. The results are important in the context of the need for efficient PEMs for fuel cells, especially at higher temperatures (greater than 120 degrees C) where conventional water-based PEMs such as Nafion have been found to be ineffective.</p>1 aMane, Manoj, V.1 aVenkatnathan, Arun1 aGhatak, Kamalika1 aVanka, Kumar  uhttps://library.ncl.res.in/content/exploring-potential-doped-zero-dimensional-cages-proton-transfer-fuel-cells-computational-0