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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >First-principles calculations of NO and NO_2 adsorption on a spinel ZnGaAlO4(100) surface
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First-principles calculations of NO and NO_2 adsorption on a spinel ZnGaAlO4(100) surface

机译：尖晶石ZnGaAlO4（100）表面上NO和NO_2吸附的第一性原理计算

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摘要

Density functional theory (DFT) has been used to investigate the properties of NO and NO_2 adsorption on a ZnGaAlO_4(100) surface. The calculation results show that the minimum surface energy is 2.3073 J m~(?2). The configuration of NO adsorbed on the surface is more stable through an N-down orientation due to the strong hybridization between d states and the NO-π orbital. In particular, NO approaches Zn via its N side with an adsorption energy of ?23.50 kcal mol~(?1), while the comparable value is ?44.19 kcal mol~(?1) for NO_2 adsorbed at Zn, suggesting a higher degree of adsorption stability. In addition, substitution of Al with Ga is responsible for the most stable mode of NO_2 adsorption with a binding energy of ?53.40 kcal mol~(?1). This demonstrates that the process of desorption of NO_2 is thermodynamically feasible. NO_2 adsorbed on the surface is activated, showing that the adsorption can directly lead to a dissociation of NO_2. Moreover, the process of dissociation of NO_2 adsorbed at Ga is favored due to a lower energy barrier of activation.
机译：密度泛函理论（DFT）已用于研究NO和NO_2在ZnGaAlO_4（100）表面上的吸附特性。计算结果表明，最小表面能为2.3073 J m〜（？2）。由于d态与NO-π轨道之间的强杂化作用，通过N向下取向，吸附在表面上的NO的构型更加稳定。尤其是，NO通过其N侧接近Zn，其吸附能为？23.50 kcal mol〜（？1），而可吸附在Zn上的NO_2的可比值为？44.19 kcal mol〜（？1），表明更高的吸附稳定性。此外，用Ga取代Al是最稳定的NO_2吸附方式，其结合能为〜53.40 kcal mol〜（？1）。这表明NO 2的解吸过程在热力学上是可行的。吸附在表面上的NO_2被活化，表明吸附可以直接导致NO_2的离解。此外，由于较低的活化能垒，有利于Ga吸附的NO 2的离解过程。

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