Safe control and removal of radioactive iodine gases (I-129 and I-131) leaking from the accidents in chemical factories or nuclear industries are of importance because of their critical damage to the biosphere. We study the adsorptive removal of the off-gaseous iodine using transition metals of group 10 and group 11 under humid conditions. First-principles calculations enable to capture key adsorption natures of iodine and water molecules on the adsorbent surfaces. The underlying mechanism is analyzed by thermodynamic free energies, electronic structures, and surface work function changes. Our results unveil why silver metal shows notably outstanding efficiency for the iodine removal. We propose an innovative and insightful map to guide sorting out the best metal adsorbents and impregnants for dramatic improvement of the adsorptive removal of the radioactive iodine gas. Our study is useful for preventing critical risks from chemical and nuclear accidents.

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通用比例关系筛选湿态条件下有效去除碘气的高效金属吸附剂：第一性原理研究

安全控制和清除化工厂或核工业事故中泄漏的放射性碘气体（I-129和I-131）非常重要，因为它们严重破坏了生物圈。我们研究了在潮湿条件下使用第10组和第11组过渡金属对吸附性脱除气态碘的方法。第一性原理计算能够捕获碘和水分子在吸附剂表面上的关键吸附性质。通过热力学自由能，电子结构和表面功函数的变化来分析其潜在机理。我们的结果揭示了为什么金属银显示出优异的除碘效率。我们提出了一个新颖而有见地的地图，以指导挑选出最佳的金属吸附剂和浸渍剂，以显着提高放射性碘气体的吸附去除率。我们的研究对于预防化学和核事故造成的重大风险非常有用。