First-principles calculation on the uniaxial-strain-induced change of the adsorption behavior of gas molecules on graphene
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- YIN Meng
- Department of Finemechanics, Graduate School of Engineering, Tohoku University
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- ZHANG Qinqiang
- Department of Finemechanics, Graduate School of Engineering, Tohoku University
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- QIAO Xiangyu
- Department of Finemechanics, Graduate School of Engineering, Tohoku University
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- SUZUKI Ken
- Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University
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- MIURA Hideo
- Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University
Bibliographic Information
- Other Title
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- グラフェン上ガス分子吸着脱離特性の歪み依存性に関する第一原理解析
Description
<p>In order to realize a multi-gas detecting sensor, the change of adsorption behavior of CO and NH3 molecules on graphene under uniaxial-strain was analyzed by using first-principles calculation. The adsorption energies Ead well as Bader charge transfer ∇Q were calculated to evaluate the adsorption behavior and determine optimal adsorption configuration. Under the application of uniaxial tensile strain, the free energy of both adsorption systems increased monotonically with strain, and there was individual critical strain at which the adsorption energy changed from negative to positive, in other words, desorption started to occur. These results clearly showed that the adsorption behavior on graphene can be controlled by strain for multi-gas molecule detection.</p>
Journal
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- The Proceedings of The Computational Mechanics Conference
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The Proceedings of The Computational Mechanics Conference 2021.34 (0), 012-, 2021
The Japan Society of Mechanical Engineers
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Details 詳細情報について
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- CRID
- 1390291767733503360
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- ISSN
- 24242799
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- Text Lang
- ja
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- Data Source
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- JaLC
- Crossref
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- Abstract License Flag
- Disallowed