| 压水堆中铬金属的产氢机理分析 |
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| 引用本文： | 吕雪峰,张永祥,李丹,汝小龙,邹文重,詹易.压水堆中铬金属的产氢机理分析[J].现代电力,2011,28(3):62-65. |
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| 作者姓名： | 吕雪峰 张永祥 李丹 汝小龙 邹文重 詹易 |
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| 作者单位： | 华北电力大学核科学与工程学院,北京,102206 |
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| 基金项目： | 教育部博士学科点专项科研基金，中央高校基本科研业务费专项资金 |
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| 摘 要： | 为了从微观上寻找减少或控制氢气生成的措施,研究了压水堆核电站严重事故下金属铬和水反应生成氢气的微观机理,并计算了反应速率常数。铬水反应产氢的微观机理采用量子化学理论,应用量子化学软件包Gaussian03,在B3LYP/6-311++G(d,p)理论水平上进行研究。过渡态通过振动频率分析和最低能量路径计算确认,反应速率常数根据传统过渡态理论进行计算。计算结果表明,铬水反应是由两个基元反应Cr+H2O→CrOH+H和CrOH+H→CrO+H2组成的总包反应,其中基元反应CrOH+H→CrO+H2的正反应速率常数较小,该基元反应是铬水反应产氢的速控步。因此,在微观上减少或控制铬水反应产氢的措施应从基元反应CrOH+H→CrO+H2入手。
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| 关 键 词： | 压水堆 严重事故 铬 氢气 反应机理 速率常数 |
Analysis on the Mechanism of Hydrogen Production by Chromium in PWR |
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| LV Xuefeng,ZHANG Yongxiang,LI Dan,RU Xiaolong,ZOU Wenzhong,ZHAN Yi.Analysis on the Mechanism of Hydrogen Production by Chromium in PWR[J].Modern Electric Power,2011,28(3):62-65. |
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| Authors: | LV Xuefeng ZHANG Yongxiang LI Dan RU Xiaolong ZOU Wenzhong ZHAN Yi |
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| Affiliation: | LV Xuefeng,ZHANG Yongxiang,LI Dan,RU Xiaolong,ZOU Wenzhong,ZHAN Yi(School of Nuclear Science and Engineering,North China Electric Power University,Beijing 102206,China) |
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| Abstract: | In order to find the way to reduce or control hydrogen production in severe accidents for Pressure Water Reactor(PWR) plants,the reaction mechanism of chromium with water was studied,rate constants were also calculated.The quantum chemistry software Gaussian03 was used to study mechanism of hydrogen production by Chromium at B3LYP/6-311++G(d,p) level under quantum chemistry theory.By applying vibration frequency analysis and Intrinsic Reaction Coordinate(IRC),the possible transitional states were searched.T... |
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| Keywords: | PWR severe accident Chromium Hydrogen reaction mechanism rate constant |
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