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• W2889652015 abstract "The adsorption of H 2 on the pristine and Mo-doped graphene was investigated by density functional theory (DFT) calculations. The structural and electronic properties of H 2 -graphene systems were studied to understand the interaction between H 2 molecule and graphene-based material. Our calculation results showed the pristine graphene was not an ideal sensing material to detect H 2 molecule as it ran far away from the pristine graphene surface. Different with pristine graphene, the Mo-doped graphene presented much higher affinities to the H 2 molecule. It was found that the placed H 2 molecules could stably be chemisorbed on the Mo-doped graphene with high binding energy. The electronic property of Mo-doped graphene was significantly affected by the strong interaction and orbital hybridization between H 2 and Mo-doped graphene sheet. The H 2 molecule would capture more charges from the doped graphene than the pristine system, indicating the higher sensitivity for the graphene doped with Mo." @default.
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• W2889652015 date "2018-09-05" @default.
• W2889652015 modified "2023-10-17" @default.
• W2889652015 title "A First-Principles Study on Hydrogen Sensing Properties of Pristine and Mo-Doped Graphene" @default.
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• W2889652015 doi "https://doi.org/10.1155/2018/2031805" @default.
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