Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 36, Pages 19321-19326Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp3050466
Keywords
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Funding
- National Key Basic Research, Development Program [2010CB631001]
- High Performance Computing Center (HPCC) of Jilin University
- Vice-Chancellor's Postdoctoral Research Fellowship Program of the University of New South Wales [SIR50/PS19184]
- Faculty Grant of the University of New South Wales [1R001/PS27218]
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The catalytic effect of a perpendicular electric field on the reversible transition of graphene with water from hydrophobic to hydrophilic has been investigated by using first principles calculations. It is found that a negative electric field F can reduce the energy barrier for H2O dissociative adsorption on graphene, while a positive electric field has an opposite effect. Under F = -0.39 V/angstrom, the energy barrier becomes negative and the dissociative adsorption occurs smoothly without any potential barrier, which results in hydrophilic graphene. For the desorption of H and OH from graphene after the dissociative adsorption of the H2O molecule, the positive electric field of F = 0.36 V/angstrom leads to a negative desorption energy barrier and the desorption progress is present automatically, making the graphene hydrophobic again. Therefore, the electric field can act as a switch to reversibly change the graphene from hydrophobic to hydrophilic in the presence of water vapor.
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