全校師生：
我校定于2019年11月25日舉辦研究生靈犀學(xué)術(shù)殿堂——Beate Paulus教授報(bào)告會(huì)，現(xiàn)將有關(guān)事項(xiàng)通知如下：
1.報(bào)告會(huì)簡(jiǎn)介
報(bào)告人：Beate Paulus教授
時(shí) 間：2019年11月25日（星期一） 下午14：00（開始時(shí)間）
地 點(diǎn)：長(zhǎng)安校區(qū)數(shù)字化大樓102
主 題：Surface Science - An Insight from Theory
內(nèi)容簡(jiǎn)介：Chemical reactions are catalyzed at surfaces; electronic and transport properties of devices are sensitively determined by the chemical nature of the interfaces; and adsorption characteristics of water determines the corrosion processes of materials. To name only a few examples it is clear, many daily-life phenomena rely on the actual atomic structure of surfaces.
Experimentally, it is not so easy to separate the influence of different parameters and to get atomic resolution of the processes of interest. Theoretical models, atomically resolved and based on quantum theory, the so-called ab initio methods, can predict material and surface properties and increase the understanding of the elementary processes on surfaces.
This talk will present several applications in this field. Oxide materials are the main constituents of concrete, and their interaction with water leads to corrosion. The question arises, whether the fluorination of aluminum oxides can protect the oxides from corrosion (1). Homogeneous catalysts are mainly used for fluorination reactions in the lab scale, but for large- scale production heterogeneous catalyst are preferred. We investigate a new material named ACF, where an aluminum fluoride is doped with chloride. This amorphous material (2) can catalyze various fluorination reactions, the model reactions of this catalysis can be investigated using density functional methods.
Famous for its electronic properties is graphene, but its usage in electronic devices is very often in connection with substrates. We have investigated the change in electronic and magnetic properties of graphene and its derivatives on different metal surfaces (3,4). However, chemical modification will significantly change the electronic properties of graphene. We investigated asymmetrically halogenated graphene materials (5) that would be sensible for CO detection at ambient conditions. As an example, these materials can be used for example as charge separation in solar devices and cyano-functionalized graphene (6). All these investigations use advanced electronic structure methods to achieve the necessary accuracy to compare with experimental results. These methods must be improved further, one possibility is the family of the local correlation methods, which allow the application of highly accurate wavefunction-based correlation methods to an extended system. One example of the application of such methods that I will present is the adsorption of a water molecule in carbon nanotubes (7), where one finds qualitatively different results for wavefunction-based methods and density functional theory.
References:
(1)J. Wirth, J. Schacht, P. Saalfrank, B. Paulus, J. Phys. Chem. C 120, 9713-9718 (2016).
(2)R. Pandharkar, Ch. Becker, J.H. Budau, Z. Kaawar, B. Paulus Inorganics 6, 124, (2018).
(3)L.E. Marsoner Steinkasserer, B. Paulus, E. Voloshina, Chem. Phys. Lett. 597, 148 (2014).
(4) J.Tesch, et al. Sci. Rep. 6, 23439 (2016).
(5)L.E. Marsoner Steinkasserer, A. Zarantonello, B. Paulus, Phys. Chem. Chem. Phys. 18, 25629, (2016).
(6)L.E. Marsoner Steinkasserer, V. Pohl, B. Paulus, J. Chem. Phys. 148, 084703 (2018).
(7)S. Lei, B. Paulus, S. Li, B. Schmidt, J. Comp. Chem. 37, 1313 (2016).
中文對(duì)照：
表面催化化學(xué)反應(yīng)；界面的化學(xué)性質(zhì)敏感地決定了器件的電子和傳輸特性；水的吸附特性決定了材料的腐蝕過(guò)程。舉幾個(gè)例子就清楚了，許多日常生活現(xiàn)象都依賴于表面的實(shí)際原子結(jié)構(gòu)。
實(shí)驗(yàn)上，要分離不同參數(shù)的影響，得到感興趣過(guò)程的原子分辨率是不容易的。基于量子理論的原子解析理論模型，即所謂的從頭算方法，可以預(yù)測(cè)材料和表面性質(zhì)，加深對(duì)表面基本過(guò)程的理解。
本次講座中將介紹這一領(lǐng)域的幾個(gè)應(yīng)用。氧化物材料是混凝土的主要成分，其與水的相互作用會(huì)導(dǎo)致腐蝕。問題是，鋁氧化物的氟化是否能夠保護(hù)氧化物免受腐蝕（1）。均相催化劑主要用于實(shí)驗(yàn)室規(guī)模的氟化反應(yīng)，但對(duì)于大規(guī)模生產(chǎn)，均相催化劑是首選。我們研究了一種新材料acf，其中氟化鋁摻雜了氯化物。這種非晶態(tài)材料（2）可以催化各種氟化反應(yīng)，用密度泛函方法可以研究這種催化的模型反應(yīng)。
石墨烯因其電子特性而聞名，但其在電子器件中的應(yīng)用通常與襯底有關(guān)。我們研究了石墨烯及其衍生物在不同金屬表面（3，4）上的電子和磁性的變化。然而，化學(xué)修飾會(huì)顯著改變石墨烯的電子性質(zhì)。我們研究了非對(duì)稱鹵化石墨烯材料（5），該材料在環(huán)境條件下可用于co檢測(cè)。例如，這些材料可用于太陽(yáng)能器件中的電荷分離和氰基功能化石墨烯（6）。所有這些研究都采用先進(jìn)的電子結(jié)構(gòu)方法，以達(dá)到與實(shí)驗(yàn)結(jié)果相比較的必要精度。這些方法必須進(jìn)一步改進(jìn)，其中一種可能是局部相關(guān)方法家族，它允許將基于波函數(shù)的高精度相關(guān)方法應(yīng)用于擴(kuò)展系統(tǒng)。我將要介紹的這種方法的應(yīng)用的一個(gè)例子是水分子在碳納米管（7）中的吸附，其中人們發(fā)現(xiàn)基于波函數(shù)的方法和密度泛函理論的結(jié)果有質(zhì)的不同。
2.歡迎各學(xué)院師生前來(lái)聽報(bào)告。報(bào)告會(huì)期間請(qǐng)關(guān)閉手機(jī)或?qū)⑹謾C(jī)調(diào)至靜音模式。
黨委學(xué)生工作部
生命學(xué)院
2019年11月7日
報(bào)告人簡(jiǎn)介
Beate Paulus，德國(guó)柏林自由大學(xué)W3教授，國(guó)際知名的理論化學(xué)家。1995年于馬克斯-普朗克復(fù)雜系統(tǒng)物理研究所獲得博士學(xué)位（導(dǎo)師：Peter Fulde教授）。2007年成為柏林自由大學(xué)理論化學(xué)W2教授。2011年晉升為W3正教授。曾任柏林自由大學(xué)化學(xué)生物研究所所長(zhǎng)。研究興趣包括材料科學(xué)、表面吸附過(guò)程及二維材料的電子結(jié)構(gòu)、主客體化學(xué)、氟化學(xué)。擔(dān)任DFG, ERC grants、洪堡基金等函評(píng)專家。迄今已發(fā)表學(xué)術(shù)論文155篇，H-index 27。
