(11-20) 和 (1-102) α-氧化铝表面上水分子的命运：二维周期性自洽电荷密度泛函紧密结合/分子力学分子动力学研究,The Journal of Physical Chemistry C

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(11-20) 和 (1-102) α-氧化铝表面上水分子的命运：二维周期性自洽电荷密度泛函紧密结合/分子力学分子动力学研究
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-06-29 , DOI: 10.1021/acs.jpcc.2c01415
Niko Prasetyo ₁ , Ahya Aulia Oktarini ₂ , Mokhammad Fajar Pradipta ₁

Affiliation

几十年来，已经在实验和理论上对水分子在 α-氧化铝表面的吸附和解离进行了大量研究。然而，水在固液界面的动力学性质仍然是一个具有挑战性的问题。为了解释水分子在 α-氧化铝表面，主要是 (11-20) 和 (1-102) 面上的吸附和解离动力学，我们进行了二维周期性自洽电荷密度函数紧束缚/分子力学分子动力学研究。在这项研究中，我们使用了之前应用于 (0001) α-氧化铝表面的相同方法。采用单层、二聚体和单层水分子的吸附来研究水分子在 (11-20) 和 (1-102) α-氧化铝表面的吸附和解离。单一水系显示两面均无明显变化，说明未观察到水离解。两个表面上的二聚水分子解离形成新的O_s H _w组遵循 1-4 解离通道。单层水分子显示在两个表面上都发生了解离。质子化分析表明，两个表面都形成稳定的 OH 基团而不试图形成水分子。在 100 ps 模拟周期，对于 (11-20) α-氧化铝表面，形成高达 1.93 OH 基团/nm ²。(1-102) α-氧化铝表面表现出更高的反应性，形成速率高达 5.0 OH 基团/nm ²。相比之下，2.1 OH 基团/nm ²在（0001）α-氧化铝表面上形成。(11-20) 和 (1-102) α-氧化铝表面上 OH 基团的形成发生在平衡步骤中，并在取样步骤中继续。在使用类似方法研究这三个表面时，(1-102) α-氧化铝表面与水的反应性最强。

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Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics Study

Numerous studies on the adsorption and dissociation of water molecules on α-alumina surfaces, both experimentally and theoretically, have been presented within decades. However, the dynamical properties of water at the solid–liquid interface are still a challenging problem. To explain the dynamics of the adsorption and dissociation of water molecules on α-alumina surfaces, mainly (11-20) and (1-102) faces, we carried out a two-dimensional periodic self-consistent charge density-functional tight-binding/molecular mechanics molecular dynamics study. In this study, we used the same approach previously applied to the (0001) α-alumina surface. The adsorption of single, dimer, and monolayer water molecules was employed to study the adsorption and dissociation of water molecules at (11-20) and (1-102) α-alumina surfaces. The single water system showed that no significant changes occurred on both surfaces, which indicates that no water dissociation was observed. Dimer water molecules on both surfaces were dissociated to form new O_sH_w groups following a 1-4 dissociation channel. Monolayer water molecules showed dissociation that occurred on both surfaces. Protonation analysis showed that both surfaces form stable OH groups without attempting to form water molecules. At the 100 ps simulation period, for the (11-20) α-alumina surfaces, up to 1.93 OH groups/nm² were formed. The (1-102) α-alumina surface showed higher reactivity with a formation rate of up to 5.0 OH groups/nm². By contrast, 2.1 OH groups/nm² were formed on the (0001) α-alumina surface. The formation of OH groups on the (11-20) and (1-102) α-alumina surfaces occurred in the equilibration step and continued during the sampling step. In studying these three surfaces using a similar approach, the (1-102) α-alumina surface is the most reactive with water.

更新日期：2022-06-29

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