A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO
A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO
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DOI：
10.1063/1.3123534
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发表时间：
2009-05-14
影响因子：
4.4
通讯作者：
Stampfl, Catherine
中科院分区：
文献类型：
--
作者：
Altarawneh, Mohammednoor;Radny, Marian W.;Stampfl, Catherine
采用第一性原理密度泛函理论和双板模型研究了两氯苯酚分子在含有Cu-O键的Cu 2 O（110）：CuO表面的吸附.发现二氯苯酚分子与Cu 2 O（110）：CuO表面的相互作用非常弱，形成几个垂直和平坦的取向。这些弱结合态往往是由酚氢和表面氧原子之间的相互作用引起的。从真空二氯苯酚分子在Cu_2 O（110）：CuO表面上形成的二氯苯氧基部分和孤立的氢被确定为具有8.2 kcal/mol（0.37 eV）的吸热性。在气相中形成二氯苯氧基自由基所需的能量也被发现是小得多时，由CuO（110）：CuO表面的协助下，比直接打破一个自由的二氯苯酚分子的羟基键。直接吸附在Cu_2 O（110）：CuO表面的二氯苯氧基自由基的结合能为-12.5kcal/mol（0.54eV）。发现Cu_2O（110）：CuO和Cu（100）表面具有相似的能垒，用于吸附二氯苯酚分子形成表面结合的二氯苯氧基部分。
First-principles density functional theory and a periodic-slab model have been employed to explore the adsorption of a two-chlorophenol molecule on a Cu2O(110) surface containing surface Cu-O bonds, namely, the Cu2O(110):CuO surface. The two-chlorophenol molecule is found to interact very weakly with the Cu2O(110):CuO surface, forming several vertical and flat orientations. These weakly bound states tend to result from interaction between the phenolic hydrogen and an oxygen surface atom. The formation of a two-chlorophenoxy moiety and an isolated hydrogen on the Cu2O(110):CuO surface from a vacuum two-chlorophenol molecule is determined to have an endothermicity of 8.2 kcal/mol (0.37 eV). The energy required to form a two-chlorophenoxy radical in the gas phase is also found to be much smaller when assisted by the Cu2O(110):CuO surface than direct breaking of the hydroxyl bond of a free two-chlorophenol molecule. The calculated binding energy of a two-chlorophenoxy radical adsorbed directly onto the Cu2O(110):CuO surface is -12.5 kcal/mol (0.54 eV). The Cu2O(110):CuO and Cu(100) surfaces are found to have similar energy barriers for forming a surface-bound two-chlorophenoxy moiety from the adsorption of a two-chlorophenol molecule.