Thermal annealing of graphite oxide under high pressure: An experimental and computational study
In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures...
Ausführliche Beschreibung
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| Autor*in: |
da Silva, Andreia Fernandes [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2018transfer abstract |
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| Umfang: |
13 |
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| Übergeordnetes Werk: |
Enthalten in: Dynamic patterns of open review process - Zhao, Zhi-Dan ELSEVIER, 2021, an international journal sponsored by the American Carbon Society, Amsterdam [u.a.] |
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| Übergeordnetes Werk: |
volume:139 ; year:2018 ; pages:1035-1047 ; extent:13 |
| Links: |
|---|
| DOI / URN: |
10.1016/j.carbon.2018.08.006 |
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ELV044284667 |
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| 520 | |a In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. | ||
| 520 | |a In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. | ||
| 700 | 1 | |a Christmann, Augusto Mohr |4 oth | |
| 700 | 1 | |a Costa, Tânia Maria Haas |4 oth | |
| 700 | 1 | |a Muniz, André Rodrigues |4 oth | |
| 700 | 1 | |a Balzaretti, Naira Maria |4 oth | |
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10.1016/j.carbon.2018.08.006 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001218.pica (DE-627)ELV044284667 (ELSEVIER)S0008-6223(18)30732-2 DE-627 ger DE-627 rakwb eng 500 VZ 33.25 bkl 31.00 bkl da Silva, Andreia Fernandes verfasserin aut Thermal annealing of graphite oxide under high pressure: An experimental and computational study 2018transfer abstract 13 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. Christmann, Augusto Mohr oth Costa, Tânia Maria Haas oth Muniz, André Rodrigues oth Balzaretti, Naira Maria oth Enthalten in Elsevier Science Zhao, Zhi-Dan ELSEVIER Dynamic patterns of open review process 2021 an international journal sponsored by the American Carbon Society Amsterdam [u.a.] (DE-627)ELV006580718 volume:139 year:2018 pages:1035-1047 extent:13 https://doi.org/10.1016/j.carbon.2018.08.006 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-MAT 33.25 Thermodynamik statistische Physik VZ 31.00 Mathematik: Allgemeines VZ AR 139 2018 1035-1047 13 |
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10.1016/j.carbon.2018.08.006 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001218.pica (DE-627)ELV044284667 (ELSEVIER)S0008-6223(18)30732-2 DE-627 ger DE-627 rakwb eng 500 VZ 33.25 bkl 31.00 bkl da Silva, Andreia Fernandes verfasserin aut Thermal annealing of graphite oxide under high pressure: An experimental and computational study 2018transfer abstract 13 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. Christmann, Augusto Mohr oth Costa, Tânia Maria Haas oth Muniz, André Rodrigues oth Balzaretti, Naira Maria oth Enthalten in Elsevier Science Zhao, Zhi-Dan ELSEVIER Dynamic patterns of open review process 2021 an international journal sponsored by the American Carbon Society Amsterdam [u.a.] (DE-627)ELV006580718 volume:139 year:2018 pages:1035-1047 extent:13 https://doi.org/10.1016/j.carbon.2018.08.006 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-MAT 33.25 Thermodynamik statistische Physik VZ 31.00 Mathematik: Allgemeines VZ AR 139 2018 1035-1047 13 |
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10.1016/j.carbon.2018.08.006 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001218.pica (DE-627)ELV044284667 (ELSEVIER)S0008-6223(18)30732-2 DE-627 ger DE-627 rakwb eng 500 VZ 33.25 bkl 31.00 bkl da Silva, Andreia Fernandes verfasserin aut Thermal annealing of graphite oxide under high pressure: An experimental and computational study 2018transfer abstract 13 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. Christmann, Augusto Mohr oth Costa, Tânia Maria Haas oth Muniz, André Rodrigues oth Balzaretti, Naira Maria oth Enthalten in Elsevier Science Zhao, Zhi-Dan ELSEVIER Dynamic patterns of open review process 2021 an international journal sponsored by the American Carbon Society Amsterdam [u.a.] (DE-627)ELV006580718 volume:139 year:2018 pages:1035-1047 extent:13 https://doi.org/10.1016/j.carbon.2018.08.006 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-MAT 33.25 Thermodynamik statistische Physik VZ 31.00 Mathematik: Allgemeines VZ AR 139 2018 1035-1047 13 |
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10.1016/j.carbon.2018.08.006 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001218.pica (DE-627)ELV044284667 (ELSEVIER)S0008-6223(18)30732-2 DE-627 ger DE-627 rakwb eng 500 VZ 33.25 bkl 31.00 bkl da Silva, Andreia Fernandes verfasserin aut Thermal annealing of graphite oxide under high pressure: An experimental and computational study 2018transfer abstract 13 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. Christmann, Augusto Mohr oth Costa, Tânia Maria Haas oth Muniz, André Rodrigues oth Balzaretti, Naira Maria oth Enthalten in Elsevier Science Zhao, Zhi-Dan ELSEVIER Dynamic patterns of open review process 2021 an international journal sponsored by the American Carbon Society Amsterdam [u.a.] (DE-627)ELV006580718 volume:139 year:2018 pages:1035-1047 extent:13 https://doi.org/10.1016/j.carbon.2018.08.006 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-MAT 33.25 Thermodynamik statistische Physik VZ 31.00 Mathematik: Allgemeines VZ AR 139 2018 1035-1047 13 |
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10.1016/j.carbon.2018.08.006 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001218.pica (DE-627)ELV044284667 (ELSEVIER)S0008-6223(18)30732-2 DE-627 ger DE-627 rakwb eng 500 VZ 33.25 bkl 31.00 bkl da Silva, Andreia Fernandes verfasserin aut Thermal annealing of graphite oxide under high pressure: An experimental and computational study 2018transfer abstract 13 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. Christmann, Augusto Mohr oth Costa, Tânia Maria Haas oth Muniz, André Rodrigues oth Balzaretti, Naira Maria oth Enthalten in Elsevier Science Zhao, Zhi-Dan ELSEVIER Dynamic patterns of open review process 2021 an international journal sponsored by the American Carbon Society Amsterdam [u.a.] (DE-627)ELV006580718 volume:139 year:2018 pages:1035-1047 extent:13 https://doi.org/10.1016/j.carbon.2018.08.006 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OPC-MAT 33.25 Thermodynamik statistische Physik VZ 31.00 Mathematik: Allgemeines VZ AR 139 2018 1035-1047 13 |
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GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. 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Thermal annealing of graphite oxide under high pressure: An experimental and computational study |
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In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. |
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In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. |
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In this work, we investigate the effect of high pressures on thermal reduction of graphite oxide (GO) using a combination of different characterization techniques and atomistic computational simulations. GO samples were submitted simultaneously to different pressures (up to 7.7 GPa) and temperatures (up to 1500 °C) using a high-pressure chamber. Reactive molecular dynamics simulations were carried out to provide some insight on the observed structural transformations. The samples annealed at ambient pressure consisted of large sheets of reduced GO, containing defects. In contrast, the morphology of the samples processed at higher pressures and temperatures was similar to those of graphite nanocrystals (significantly smaller than the pristine GO sheets). The simulations results corroborated these observations, and helped to explain the reasons for the differences in the morphology of the material when submitted to different conditions. They showed that higher pressures induced a significant reduction on the interplanar volume, inhibiting the formation of gas molecules and enhancing the diffusion and redistribution of functional groups on the GO surfaces. A sequence of reaction and diffusion pathways led the functional groups to concentrate in some regions, causing the local tearing of the structure and formation of crystalline nanodomains as observed in the experiments. |
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