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
  • ZHANG Qinqiang
    Department of Finemechanics, Graduate School of Engineering, Tohoku University
  • QIAO Xiangyu
    Department of Finemechanics, Graduate School of Engineering, Tohoku University
  • SUZUKI Ken
    Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University
  • MIURA Hideo
    Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University

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Other Title
  • 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

Abstract

<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>

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