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題名 | 氧化鈰鋯(Ce[9058]Zr[fec5]O₂)固溶體在固態氧化物燃料電池的理論計算=MD Simulation of Ce[9058]Zr[fec5]O₂ |
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作者姓名(中文) | 周宏隆; 江志強; | 書刊名 | 化學 |
卷期 | 64:3 民95.09 |
頁次 | 頁335-341 |
專輯 | 理論計算在生物和材料上的應用 |
分類號 | 468.1 |
關鍵詞 | 鈰鋯固溶體; 分子動力模擬; X光繞射; 電子繞射; Ce[9058]Zr[fec5]O₂ solid solution; Molecular dynamics simulations; X-ray diffraction; Electron diffraction; |
語文 | 中文(Chinese) |
中文摘要 | 本文主要目的在模擬氧化鈰 (CeO2)、氧化鈰鋯固溶體原子模型結構,建立表面模型。計算方法以結合模擬穿透式電子顯微分析、x 光繞射與分子模擬軟體進行解析。根據分子模型,所得氧化鈰 (CeO2) 為立方晶系,其中晶格參數a = 5.411 Å 、所得空間群為Fm3m ,計算密度是7.216 gcm-3。氧化鈰鋯固溶體晶格參數a = 5.312 Å ,計算密度是6.543 gcm-3。氧化鋯 (ZrO2) 有兩種重要應用,一是在汽車排氣感測器和三效催化劑助劑,二是固態氧化物燃料電池。本文闡述了CeO2、CexZr1-xO2 固溶體作爲催化劑的研究現狀,與以電腦模擬CexZr1-xO2 (x = 0.5) 固溶體進行結構鑑定的結果。 |
英文摘要 | Molecular dynamics simulations were employed to investigate the structure of CeO2 and Ce0.5Zr0.5O2. The structure of CeO2 was characterized with simulation of x-ray diffraction and electron diffraction. Structure parameters of CeO2 were refined by the Rietveld method from simulated x-ray diffraction data with lattice parameters of a = 5.411 Å. In the Ce0.5Zr0.5O2 simulation, the zirconium was substituted into sites of ceria in CeO2 unit cell, and structure was identified with simulation of x-ray diffraction. Lattice parameter of Ce0.5Zr0.5O2 is a = 5.312 Å, and calculated density is 6.543 g cm-3. The x-ray diffraction results are in good agreement with previous experimental data of CeO2 and Ce0.5Zr0.5O2. |
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