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α-Fe_(2)O_(3)(001)及其掺杂表面吸附As_(2)O_(3)机制的密度泛函理论
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作者 刘思彤 牛胜利 +5 位作者 韩奎华 李英杰 王永征 路春美 王栋 朱英 《哈尔滨工业大学学报》 EI CAS CSCD 北大核心 2022年第7期20-28,共9页
为提高催化剂抗砷能力,采用密度泛函理论(DFT)方法研究As_(2)O_(3)在α-Fe_(2)O_(3)(001)表面的吸附行为以及掺杂Mo、Mn、Ni对α-Fe_(2)O_(3)(001)表面As_(2)O_(3)吸附行为的影响。建立As_(2)O_(3)在α-Fe_(2)O_(3)(001)表面吸附模型和M... 为提高催化剂抗砷能力,采用密度泛函理论(DFT)方法研究As_(2)O_(3)在α-Fe_(2)O_(3)(001)表面的吸附行为以及掺杂Mo、Mn、Ni对α-Fe_(2)O_(3)(001)表面As_(2)O_(3)吸附行为的影响。建立As_(2)O_(3)在α-Fe_(2)O_(3)(001)表面吸附模型和Mo、Mn、Ni掺杂的吸附模型,计算As_(2)O_(3)在催化剂表面的吸附能,分析成键态密度以及掺杂前后的As_(2)O_(3)在α-Fe_(2)O_(3)(001)表面的电荷布局。结果表明:这4种体系均发生电子转移,Mo掺杂活化了As_(2)O_(3)分子,使得As_(2)O_(3)倾向于吸附在Mo活性位点上,保护了Fe活性位点,增强α-Fe_(2)O_(3)抗砷中毒能力;Mn、Ni掺杂后As_(2)O_(3)反应活性低于掺杂前,抑制了As与掺杂剂的吸附,导致Fe位点更易中毒,不利于之后的NH 3-SCR反应。 展开更多
关键词 选择性催化还原脱硝 氧化 掺杂 氧化砷吸附 分子模拟
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Preparation of magnetic Fe3O4@Cu/Ce microspheres for efficient catalytic oxidation co-adsorption of arsenic(Ⅲ) 被引量:6
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作者 JIN Lin-feng CHAI Li-yuan +2 位作者 SONG Ting-ting YANG Wei-chun WANG Hai-ying 《Journal of Central South University》 SCIE EI CAS CSCD 2020年第4期1176-1185,共10页
Magnetic Fe3 O4@Cu/Ce microspheres were successfully prepared by one-step solvothermal approach and further utilized to remediate toxic arsenic(As(Ⅲ)) pollution. The effects of Cu/Ce elements co-doping on the crystal... Magnetic Fe3 O4@Cu/Ce microspheres were successfully prepared by one-step solvothermal approach and further utilized to remediate toxic arsenic(As(Ⅲ)) pollution. The effects of Cu/Ce elements co-doping on the crystal structure, catalytic oxidation and adsorption behaviors of magnetic microspheres were researched systematically. The results showed that with the aid of Cu/Ce elements, the grain size reduced, lattice defects increased, and the oxygen vacancies and surface hydroxyl groups were improved. Therefore, Cu/Ce elements endowed magnetic Fe3 O4@Cu/Ce microspheres with excellent As(III) removal performance, whose maximum adsorption capacity reached 139.19 mg/g. The adsorption mechanism mainly involved catalytic oxidant co-adsorption. This research developed a feasible strategy for the preparation of high efficiency magnetic adsorbent to enhance the removal of As(Ⅲ). 展开更多
关键词 Cu/Ce magnetic composites AS(III) catalytic oxidation adsorption
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