Adsorption Of Chlorophenol On The Cu(111) Surface: A First-principles Density Functional Theory Study

Mohammednoor Altarawneh; Marian W. Radny; Phillip V. Smith; John C. Mackie; Eric M. Kennedy; Bogdan Z. Dlugogorski

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Adsorption Of Chlorophenol On The Cu(111) Surface: A First-principles Density Functional Theory Study

机译：氯酚在Cu（111）表面的吸附：第一性原理密度泛函理论研究

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The interaction between a 2-chlorophenol (C_6H_4OHCl) molecule and the Cu(111) surface has been investigated using density functional theory as an initial step in gaining a better understanding of the catalyzed formation of dioxin compounds on a clean copper surface. The 2-chlorophenol molecule is found to form several weakly bonded, horizontally and vertically oriented configurations. Dissociative modes have also been investigated. For the latter, the formation of phenyl and benzyne fragments is found to be more energetically favourable than the formation of 2-chlorophenoxy radicals.

机译：已经使用密度泛函理论研究了2-氯苯酚（C_6H_4OHCl）分子与Cu（111）表面之间的相互作用，以此作为对更好地理解清洁铜表面上二恶英化合物催化形成的初步步骤。发现2-氯苯酚分子形成几种弱键，水平和垂直取向的构型。离解模式也已被研究。对于后者，发现苯基和苯并炔片段的形成比2-氯苯氧基自由基的形成在能量上更有利。

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来源
《Applied Surface Science》 |2008年第14期|p.4218-4224|共7页
作者
Mohammednoor Altarawneh; Marian W. Radny; Phillip V. Smith; John C. Mackie; Eric M. Kennedy; Bogdan Z. Dlugogorski;
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作者单位

School of Engineering, The University of Newcastle, Callaghan, NSW 2308, Australia;

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原文格式 PDF
正文语种 eng
中图分类应用物理学;
关键词
density functional calculations; models of surface chemical reactions; chemisorption; copper;

机译：密度泛函计算;表面化学反应模型;化学吸附;铜;

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1. Adsorption of 2-chlorophenol on Cu_2O(111)-Cu_(CUS): A first-principles density functional study [J] . Mohammednoor Altarawneh, Marian W. Radny, Phillip V. Smith, Applied Surface Science . 2010,第15期

机译：Cu_2O（111）-Cu_（CUS）上2-氯苯酚的吸附：第一性原理密度泛函研究
2. Adsorption of Methanol and Methoxy on Cu(111) Surface: A First-principles Periodic Density Functional Theory Study [J] . CHEN Wen-Kai, LIU Shu-Hong, CAO Mei-Juan, 中国化学（英文版） . 2006,第007期

机译：甲醇和甲氧基在Cu（111）表面上的吸附：第一性原理周期性密度泛函理论研究
3. Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111) [J] . Silvestrelli Pier Luigi, Ambrosetti Alberto Journal of Low Temperature Physics . 2016,第1a2期

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6. Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study [O] . Hao Tang, Nathalie Tarrat, Véronique Langlais, 2017

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7. Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111) [O] . Silvestrelli, Pier Luigi, Ambrosetti, Alberto 2016

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Adsorption Of Chlorophenol On The Cu(111) Surface: A First-principles Density Functional Theory Study

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