The enhanced hydrogen-sensing performance of the Fe-doped MoO3 monolayer: A DFT study
The enhanced hydrogen-sensing performance of the Fe-doped MoO3 monolayer: A DFT study
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Fe 掺杂 MoO3 单层的增强氢传感性能：DFT 研究
DOI：
10.1016/j.ijhydene.2020.01.238
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发表时间：
2020-03
影响因子：
7.2
通讯作者：
Gu Haoshuang
中科院分区：
文献类型：
--
作者：
Lei Gui;Wang Zhao;Xiong Juan;Yang Shulin;Xu Huoxi;Lan Zhigao;Gu Haoshuang
通过第一性原理密度泛函理论（DFT）计算，构建了纯单层正交moo3和掺铁moo3，研究了它们的感氢性能。结果表明，Fe可以稳定地掺杂到moo3单层中，其结合能高达- 8.09 eV。进一步的计算表明，纯moo3对分子氧或氢不敏感。然而，在改性的moo3中，氧可以被化学吸附到掺杂的Fe上，吸附能高达- 0.807 eV，从传感材料中捕获约0.2 e。引入的氢分子倾向于与预吸附的o2分子强烈相互作用，形成两个H2O，释放1.01 e回传感材料。在传感过程中，掺杂两个Fe原子的moo3释放回1.92 e，显著提高了改性材料的氢传感性能。研究表明，掺杂铁原子可以提高moo3的感氢性能，是设计有效气敏材料的合理途径。
A pure monolayer of orthorhombic MoO3and Fe-doped MoO3were constructed to study their hydrogen sensing properties through first-principle density functional theory (DFT) calculations. The results show that Fe can be stably doped into the MoO3monolayer with a high binding energy of −8.09 eV. Further calculations revealed that pure MoO3is insensitive to molecular oxygen or hydrogen. However, oxygen can be chemisorbed onto the doped Fe in the modified MoO3with a high adsorption energy of −0.807 eV, capturing approximately 0.2 e from the sensing material. The introduced hydrogen molecules tended to interact strongly with the pre-adsorbed O2molecule to form two H2O, releasing 1.01 e back to the sensing material. There were 1.92 e released back to the MoO3doped with two Fe atoms during the sensing process which significantly enhancing the hydrogen sensing performance of the modified material. Our study indicates that doping MoO3with Fe atoms improved its hydrogen sensing performance and is a reasonable way to design effective gas sensing materials.
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