Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)

Korea Institute of Science and Technology Information (한국과학기술정보연구원)
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Strain Dependence of Adsorption Energy of Single Layer MoS2: Possibility of Catalytic Usage

  • 전부경 (물리천문학부, 서울대학교) ;
  • 이창희 (물리천문학부, 서울대학교)
  • Published : 2016.03.22
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Abstract

It is shown that the maximum value of exchange current is obtained where hydrogen adsorption energy is near 0. This enables to estimate catalytic efficiency of a material with hydrogen adsorption energy, which is relatively easier to calculate with density fuctional theory (DFT) method. Strain dependence of the adsorption energy was studied with DFT method and adsorption energy of 0.04 eV per hydrogen atom is obtained at 30% strain.

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