A first-principle investigation of double-side CVD catalyst metal/graphene contacts

Literature Information

Publication Date 2014-03-25
DOI 10.1039/C4CP00960F
Impact Factor 3.676
Authors

Xiang Ji, Yan Wang, Zhiping Yu


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Abstract

In this paper, the double-side contact (DSC) properties of CVD catalyst metals and graphene (Gr) are studied by first-principle methods. Our calculation shows that two special catalyst metals Pt and Ir would have extremely small contact resistances in DSC and the physical origination of such phenomenon is explicitly analyzed. Different from the common physisorption metal which would keep Gr's intrinsic conical dispersion, the simulation results of Pt and Ir in DSC show chemisorption characters due to the charge redistribution triggered exchange-transfer mechanism. The symmetry Pauli-exclusion and charge transfer effects in DSC complexes are found to play an important role in the intriguing transition. These results may bring new information to seek a suitable lead structure for 2D materials.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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