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Molecular Dynamics Simulation of First-Adsorbed Water Layer at Titanium Dioxide Surfaces
Journal of Chemical & Engineering Data ( IF 2.6 ) Pub Date : 2018-03-14 , DOI: 10.1021/acs.jced.7b00984
Guobing Zhou 1 , Chang Liu 2 , Liangliang Huang 1
Affiliation  

The behavior of the first-adsorbed water layer at titanium dioxide surfaces is critical to the fundamental understanding of titanium dioxide-based applications. Using classical MD simulations, we study the properties of first-adsorbed water layers at four TiO2 surfaces, including the density profile, the angular orientation distribution, the HB structural and dynamic properties, and the vibrational spectra of water molecules in the first-adsorbed water layer. The calculation results reveal the characteristics of water. (a) Rutile (110) has Ow atoms of water that are located at the top sites of Ti5c, and two H atoms are facing away from the surface. (b) Rutile (011) has water molecules that lean on the surface with one H atom directed toward the surface O2c atoms and the other one pointing toward the bulk water. (c) TiO2–B (100) has water that forms the “H-up” and “H-down” configurations. The “H-up” configuration has the Ow atoms atop the Ti5c sites with two H atoms pointing toward the bulk water. The “H-down” configuration has both H atoms pointing toward the surface O2c sites. (d) TiO2–B (001) has water that has a random distribution; yet, the in-layer HBs promote the formation of small water clusters near the surface. The vibrational spectra, the HB network strength, and the HB lifetime are also analyzed in this work. A significant red shift of the vibrational spectra suggests an enhanced HB network, which also results in a much longer HB lifetime. For the studied surfaces, the TiO2–B (100) has the most stable HB network, which is evidenced by the slowest decay of the HB lifetime.

中文翻译:

二氧化钛表面首次吸附水层的分子动力学模拟

在二氧化钛表面上第一吸附水层的行为对于基本了解基于二氧化钛的应用至关重要。使用经典的MD模拟,我们研究了四个TiO 2表面上首次吸附的水层的特性,包括密度分布,角取向分布,HB结构和动力学特性以及首次吸附的水分子的振动谱。水层。计算结果揭示了水的特性。的(a)金红石(110)为O瓦特,它们位于Ti中的顶端部位的水原子5c中,和两个H原子面向远离表面。(b)金红石(011)的水分子倾斜于表面,且一个H原子指向表面O2c个原子,另一个指向大块水。(c)TiO 2 -B(100)的水形成“ H向上”和“ H向下”构型。“ H-up”构型的O w原子位于Ti 5c部位的顶部,两个H原子指向大块水。“ H向下”构型的两个H原子都指向表面O 2c位置。(d)TiO 2–B(001)的水具有随机分布;然而,层内HBs促进了地表附近小水团的形成。这项工作还分析了振动光谱,HB网络强度和HB寿命。振动谱的明显红移表明HB网络增强,这也导致HB寿命更长。对于所研究的表面,TiO 2 -B(100)具有最稳定的HB网络,这可以通过HB寿命最慢的衰减来证明。
更新日期:2018-06-03
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