STUDY OF INTERCALATION VOLTAGE VARIATION AND REDOX MECHANISM IN MATERIAL NA?V?.?M?.?(PO?)? (M=TI, CR) AS SODIUM ION BATTERY CATHODE
By utilizing Density Functional Theory (DFT) calculations, the effect of Titanium and Chromium doping on the Na intercalation voltage (Vint) profile in Na?V?.?M?.?(PO?)? (with M=Ti, Cr and X = 4.0, 3.0, 2.0 and 1.0) for Sodium ion battery cathode is investigated. The results indicate that both Ti an...
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| Format: | Theses |
| Language: | Indonesia |
| Online Access: | https://digilib.itb.ac.id/gdl/view/86789 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | By utilizing Density Functional Theory (DFT) calculations, the effect of Titanium and Chromium doping on the Na intercalation voltage (Vint) profile in Na?V?.?M?.?(PO?)? (with M=Ti, Cr and X = 4.0, 3.0, 2.0 and 1.0) for Sodium ion battery cathode is investigated. The results indicate that both Ti and Cr dopants significantly influence the intercalation voltage profile of the natrium vanadium phosphate-based (NVP-based) cathode material. Both Cr and Ti doping increase the overall intercalation voltage range (?V) of the doped NVP as compared to the undoped NVP. The largest ?V is exhibited by the Cr-doped NVP (~1.25 V), followed by the Ti-doped NVP (~1.15 V) and lastly the undoped (pristine) NVP (~1.00 V). It is also observed that Cr dopant affects the two end values of Vint differently, it decrease the Vint at the XNa = 4.0 but increase Vint at XNa = 1.0 as compared to the undoped NVP. On the other hand, the Vint of Ti-doped NVP undergoes a simultaneous decrease at the two ends of the Vint values (as compared to the undoped NVP). The findings reveal that incorporating transition metal dopant into the NVP-based cathode is a promising alternative to further boost the working voltage of the NVP cathode.
Keywords: DFT, Titanium, Chromium, Doping, Voltage. |
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