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Article Abstract
Context: The potential of Ni-C and Ni-AlP as effective catalysts for O decomposition is examined by LH and ER mechanisms. The activation barrier energy and Gibbs free energy of reaction steps for O decomposition on Ni-C and Ni-AlP are calculated. The ∆E of Ni-C and Ni-AlP are negative values and these structures are stable nano-catalysts. The Ni atoms are catalytic positions to adsorb the O and other important species of O decomposition by LH and ER mechanisms. The Ni-AlP for O decomposition has lower E and more negative ∆G than Ni-C. The E value of rate-determining step for O decomposition by LH mechanism is lower than ER mechanism. The Ni-C and Ni-AlP can catalyze the reaction steps of O decomposition by LH and ER mechanisms.
Methods: The structures of Ni-C and Ni-AlP nanocages and their complexes with O and other important species of are optimized by PW91PW91/6-311 + G (2d, 2p) model and M06-2X/cc-pVQZ model in GAMESS software. The strcutures of nanocages and their complexes with important species of O decomposition by LH and ER mechanisms are optimized and their frequencies are calculated in order to demonstrate that these structures are real minima on the potential energy surface.
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