کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7142895 | 1462056 | 2016 | 28 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
MXenes: Reusable materials for NH3 sensor or capturer by controlling the charge injection
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
NH3 is one of the most common resources in chemical industry, which is very harmful to the human body. Thus, it becomes highly desirable to design advanced materials for efficient NH3 sensor or capturer. However, one of the main challenge is the facile release of NH3 gas from substrates due to the tendency of NH3 strong interaction with many substrates. In this work, the interaction between NH3 and O-terminated semiconducting MXenes (M2CO2, MÂ =Â Sc, Ti, Zr, and Hf) with different charge states is considered by using first-principles simulations. Our results reveal that the NH3 could be strongly adsorbed on M2CO2 with apparent charge transfer, which renders them the potential candidates as the NH3 sensor or capturer. In particular, the process of NH3 release could be simply realized by tuning the electrons injected into M2CO2. Taking Zr2CO2 as an example, it is highly selective towards NH3 against other common gas molecules, and the adsorption energy dramatically increases from â0.81Â eV to â0.20Â eV when extra two electrons are injected into the 3Â ÃÂ 3 Zr2CO2 sheet. Our study demonstrates that O-terminated semiconducting MXenes are excellent materials for NH3 sensor or capturer, with highly reversible release and capture by controlling the charge states on the system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Sensors and Actuators B: Chemical - Volume 235, 1 November 2016, Pages 103-109
Journal: Sensors and Actuators B: Chemical - Volume 235, 1 November 2016, Pages 103-109
نویسندگان
Bo Xiao, Yan-chun Li, Xue-fang Yu, Jian-bo Cheng,