压水堆核电站铁水反应机理研究

he reaction mechanisms on hydrogen generation are the base of studying the microcosmic measure to reduce or control hydrogen generation in the severe accidents for the Pressure Water Reactor (PWR) plants. The quantum chemistry software Gaussian03 was used to study the reaction mechanism of iron with water at the B3LYP/6-311+G(d) theory model of quantum chemistry. The active energies were also calculated. The results show that reaction of iron with water is an overall reaction, divided into two elementary reactions. The reaction rate of the overall reaction is determined by the second elementary reaction because of its higher active energy. It is concluded that the second elementary reaction should be the key one to reduce the hydrogen generation.