Tunable Catalysis of Water to Peroxide with Anionic, Cationic, and Neutral Atomic Au, Ag, Pd, Rh, and Os
Suggs, Kelvin, Department of Physics and Center for Theoretical Studies of Physical Systems, Clark Atlanta University Kiros, Filmon, Department of Physics and Center for Theoretical Studies of Physical Systems, Clark Atlanta University Tesfamichael, Aaron, Department of Physics and Center for Theoretical Studies of Physical Systems, Clark Atlanta University Felfli, Zineb, Department of Physics and Center for Theoretical Studies of Physical Systems, Clark Atlanta University Msezane, Alfred S., Department of Physics and Center for Theoretical Studies of Physical Systems, Clark Atlanta University
2014-10-18
2010-2019
Fundamental anionic, cat-ionic, and neutral atomic metal predictions utilizing density functional theory calculations validate the recent discovery identifying the interplay between the resonances and the RT minimum obtained through complex angular momentum analysis as the fundamental atomic mechanism underlying nano-scale catalysis. Here we investigate the optimization of the catalytic behavior of Au, Ag, Pd, Rh, and Os atomic systems via polarization effects and conclude that anionic atomic systems are optimal and therefore ideal for catalyzing the oxidation of water to peroxide, with anionic Os being the best candidate. The discovery that cat-ionic systems increase the transition energy barrier in the synthesis of peroxide could be important as inhibitors in controlling and regulating catalysis. These findings usher in a fundamental and comprehensive atomic theoretical framework for the generation of tun-able catalytic systems.
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Clark Atlanta University
http://arxiv.org/abs/1410.4893
http://hdl.handle.net/20.500.12322/cau.ir:2014_suggs_etal
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