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戚春保,王涛,王金涛,陶思昊,秦铭澳.CO2 δ-Pu(100)表面吸附行为的第一性原理研究[J].稀有金属材料与工程(英文),2021,50(8):2728~2737.[Qi Chunbao,Wang Tao,Wang Jintao,Tao Sihao and Qin Ming'ao.Study on Adsorption Behavior of CO2 on the δ-Pu(100) Sur-face Based on First-principles[J].Rare Metal Materials and Engineering,2021,50(8):2728~2737.]
Study on Adsorption Behavior of CO2 on the δ-Pu(100) Sur-face Based on First-principles
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Received:July 04, 2020  
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Key words: plutonium surface  carbon dioxide  density functional theory  electron density  adsorption behavior  reaction mechanism
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Qi Chunbao,Wang Tao,Wang Jintao,Tao Sihao and Qin Ming'ao  
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Abstract:
      A first-principles calculation was applied to study the adsorption behavior of CO2 on δ-Pu(100) surface using a slab model within the framework of density functional theory. Results demonstrate that CO2 molecules are adsorbed on δ-Pu(100) surface at C-terminated bent state by multi-bond binding of C-Pu and O-Pu. The adsorption type belongs to strong chemical adsorption and the most stable adsorption configuration is H1-C4O4 with the adsorption energy of -6.430 eV. The adsorption stability order is hollow site>bridge site>top site. CO2 molecule mainly interacts with Pu surface atoms, while the interaction with other three Pu atoms is weak. The transfer of more electrons to the CO2 u orbital is beneficial to the bending and activation of C-O bonds. Moreover, the chemical bonding between Pu atoms and CO2 molecule is mainly ionic state and the reaction mechanism is that the C 2s, C 2p, O 2s and O 2p orbitals of CO2 molecule hybrid with Pu 6p, Pu 6d and Pu 5f orbitals, resulting in a new bond structure. The work function of the H1-C4O4 site changes the least, indicating that other electrons readily escape from the metal surface and the required energy is the smallest.