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    題名: 金屬表面有機分子催化反應的動態理論研究
    其他題名: Theoretical Study of Dynamic Properties of Catalytically Involved Organic Molecules on Metal Surfaces
    作者: 林志興
    貢獻者: 淡江大學化學學系
    關鍵詞: 分子動態模擬;時間相關函數;反射吸收紅外光譜;密度泛函理論;程序升溫脫附光譜;過渡金屬表面
    日期: 2011
    上傳時間: 2012-05-02 09:50:02 (UTC+8)
    摘要: 本研究計畫將延續前一次研究計畫所發展出來的計算平台,包括”非等相性偶極矩時間相關函數"(anisotropic dipole moment time-autocorrelation) 的程式與“結構座標時間相關函數"(structural Coordinate time-autocorrelation function)的程式,再結合程序升溫脫附光譜(Temperature programmed desorption spectroscopy) 的理論所發展出來的Redhead近似方程式與其修正,來探討有機分子吸附在金屬表面隨溫度改變進行催化反應的分子動態行為與實驗相關程序升溫脫附與反射吸收紅外光譜的解析。我們將模擬計算methylacetylide group (Csp), vinyl group(Csp2),和 alkyl group(Csp3在Ag(111)/Cu(111)表面吸附的動態模式及其相關紅外光譜,並且計算模擬產生自身耦合反應(self-coupling)的程序升溫脫附光譜,最後再藉由此一系列的有機分子在金屬表面的反射吸收紅外光譜和程序升溫脫附光譜的模擬數據,產生豐富且龐大有機分子金屬表面催化反應的模擬光譜資料庫.
    In this research proposal we will combine the previously developed simulation schemes such as “anisotropic dipole moment time-correlation function” and “structural coordinate time-correlation function” with the “Redhead analysis” developed through the detailed derivation on the basis of temperature programmed desorption spectroscopy in order to investigate dynamic behavior of catalytically involved organic molecules adsorbed on the metal surface at different temperatures. In addition these simulations results will be used to interpret the temperature programmed desorption spectroscopy (TPDS) and reflection adsorption infrared spectroscopy (RAIS) for better understanding of catalytically involved organic molecules adsorbed on the metal surface. We will investigate the bonding natures of methylacetylide group (Csp), vinyl group(Csp2), and alkyl group(Csp3) adsorbed on Ag(111)/Cu(111), and simulate both RAIS and TPDS to illustrate the possible reaction pathways for self-coupling reaction leading to longer carbon-carbon molecules. Finally we will collect all these geometrical structural data and corresponding spectroscopy of TPDS and RAIS in order to establish web-based database.
    顯示於類別:[化學學系暨研究所] 研究報告

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