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Title

THE HYDROGEN SULFIDE (H2S) SENSORS BASED ON TRANSITION METALS DOPED GRAPHENE NANOSHEET: A DFT STUDY

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Abstract

 THE INTERACTION BETWEEN HYDROGEN SULFITE (H2S) AND TRANSITION METALS DECORATED GRAPHEME NANOSHEET WAS INVESTIGATED BY DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS. THE STRUCTURAL AND ELECTRONIC PROPERTIES OF H2S–GRAPHENE SYSTEMS WERE STUDIED BY TUNING THE GEOMETRIES OF H2S MOLECULE TOWARD 2D NANOSHEETS OF PRISTINE AND METALS-DOPED GRAPHENE NANOSHEET. IT WAS FOUND THAT NI, CU AND ZN DOPED GRAPHENE NANOSHEETS SHOW MUCH HIGHER AFFINITIES TO H2S MOLECULE IN COMPARISON TO PRISTINE GRAPHENE. ...

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