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| 2. |
- Li, Zhenyu, et al.
(författare)
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How Graphene is Cut upon Oxidation?
- 2009
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 131:18, s. 6320-6321
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Tidskriftsartikel (refereegranskat)abstract
- Our first principles calculations reveal that an oxidative cut of graphene is realized by forming epoxy and then carbonyl pairs. Direct formation of a carbonyl pair to tear graphene up from an edge position is not favorable in energy. This atomic picture is valuable for developing effective means of graphene manipulation. The proposed epoxy pairs may be related to some long puzzling experimental observations on graphene oxide.
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| 3. |
- Wang, Wei, et al.
(författare)
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Ag@SiO2 Core-Shell Nanoparticles for Probing Spatial Distribution of Electromagnetic Field Enhancement via Surface-Enhanced Raman Scattering
- 2009
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Ingår i: ACS Nano. - : American Chemical Society (ACS). - 1936-086X .- 1936-0851. ; 3:11, s. 3493-3496
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Tidskriftsartikel (refereegranskat)abstract
- We show that the spatial distribution of the electromagnetic (EM) field enhancement can be probed directly via dynamic evolution of surface-enhanced Raman scattering (SERS) of rhodamine 6G (R6G) molecules as they diffuse into Ag@SiO2 core-shell nanoparticles. The porous silica shell limits the diffusion of R6G molecules toward Inner Ag cores, thereby allowing direct observation and quantification of the spatial distribution of SERS enhancement as molecules migrate from the low to high EM fields inside the dielectric silica shell. Our experimental evidence is validated by the generalized Mie theory, and the approach can potentially offer a novel platform for further investigating the site and spatial distribution of the EM fields and the EM versus chemical enhancement of SERS due to molecular confinement within the Ag@SiO2 nanoshell.
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| 4. |
- Zhang, Wenhua, 1981-, et al.
(författare)
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Density Functional Study on the Mechanism of CO Oxidation with Activated Water on O/Au(111) Surface
- 2009
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Ingår i: Chinese Science Bulletin. - : Elsevier BV. - 1001-6538 .- 1861-9541 .- 2095-9273 .- 2095-9281. ; 54:11, s. 1973-1977
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Tidskriftsartikel (refereegranskat)abstract
- With density functional theory, the mechanism of water-enhanced CO oxidation on oxygen pre-covered Au (111) surface is theoretically studied. First, water is activated by the pre-covered oxygen atom and dissociates to OHads group. Then, OHads reacts with COads to form chemisorbed HOCOads. Finally, with the aid of water, HOCO ads dissociates to CO2. The whole process can be described as 1/2H2O ads + H2Oads + 1/2O ads + COads → H3Oads + CO 2, gas. One CO2 is formed with only 1/2 pre-covered oxygen atom. That is why more CO2 is observed when water is present on oxygen pre-covered Au (111) surface. Activation energy of each elementary step is low enough to allow the reaction to proceed at low temperature
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| 5. |
- Zhang, Wenhua, et al.
(författare)
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First Principles Study on the Geometric and Electronic Structures of the FeO/Pt(111) Surface
- 2009
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 113:19, s. 8302-8305
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Tidskriftsartikel (refereegranskat)abstract
- The geometric, electronic, and magnetic properties of the FeO monolayer on a Pt(111) surface are investigated by first principles calculations. Generally, antiferromagnetic (AFM) structures are more stable than that of the ferromagnetic one. On the basis of a specific AFM structure, the long puzzling scanning tunneling microscopy (STM) experimental observations can be well explained. In this AFM model, the Fe-O layer distance at the fee region is larger than the hcp region, in contrast to previous theoretical results. The STM images at the field-emission regime are explained by local surface potential.
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| 6. |
- Zhang, Wenhua, et al.
(författare)
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Oxidation states of graphene : Insights from computational spectroscopy
- 2009
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 131:24
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Tidskriftsartikel (refereegranskat)abstract
- When it is oxidized, graphite can be easily exfoliated forming graphene oxide (GO). GO is a critical intermediate for massive production of graphene, and it is also an important material with various application potentials. With many different oxidation species randomly distributed on the basal plane, GO has a complicated nonstoichiometric atomic structure that is still not well understood in spite of intensive studies involving many experimental techniques. Controversies often exist in experimental data interpretation. We report here a first principles study on binding energy of carbon 1s orbital in GO. The calculated results can be well used to interpret experimental x-ray photoelectron spectroscopy (XPS) data and provide a unified spectral assignment. Based on the first principles understanding of XPS, a GO structure model containing new oxidation species epoxy pair and epoxy-hydroxy pair is proposed. Our results demonstrate that first principles computational spectroscopy provides a powerful means to investigate GO structure.
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