Water Contamination Effect on Liquid Acetonitrile/TiO2 Anatase (101) Interface for Durable Dye-Sensitized Solar Cell
Water Contamination Effect on Liquid Acetonitrile/TiO2 Anatase (101) Interface for Durable Dye-Sensitized Solar Cell
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DOI：
10.1021/jp206910f
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发表时间：
2011-09
影响因子：
3.7
通讯作者：
M. Sumita;Keitaro Sodeyama;Liyuan Han;Y. Tateyama
中科院分区：
文献类型：
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作者：
M. Sumita;Keitaro Sodeyama;Liyuan Han;Y. Tateyama
采用密度泛函分子动力学模拟方法，研究了室温下乙腈（MeCN）/TiO 2纳米晶（101）界面上水分子的结构和电子性质，分析了典型电解质溶液中普遍存在的水污染对染料敏化太阳能电池（DSSC）耐久性的影响.我们的结果表明，一旦MeCN的覆盖饱和（Θ = 0.6），H2O不会动力学地潜入（101）表面上的未结合的Ti 5C位点。然而，如果将MeCN溶剂引入到H2O预吸附的TiO 2的TiO（101）表面，则发现H2O通过与表面O2 C位点的氢键而不是与Ti 5C位点的氢键吸附是最稳定的。Ti 5c位在非质子溶剂MeCN中的这种无吸附特性与（101）表面被H2O层或液体H2O浸没的情况形成鲜明对比。通过O2 C和HW之间的氢键吸附的H2O分子具有其1b 1轨道，其能量仅低于价带最大值。
We have investigated the structural and electronic properties of liquid acetonitrile (MeCN)/TiO2 anatase (101) interfaces involving a water molecule in order to analyze effect of ubiquitous water contamination in the typical electrolyte solution on the durability of dye-sensitized solar cell (DSSC), by using density-functional molecular dynamics simulations at room temperature. Our results show that H2O does not dive into the unbound Ti5C sites on the (101) surface kinetically, once the coverage of MeCN is saturated (Θ ≈ 0.6). However, H2O adsorption through hydrogen bond with surface O2C sites, not a Ti5C site, is found the most stable if MeCN solvent is introduced to H2O-preadsorbed TiO2 anatase (101) surface. This no-adsorption character of Ti5c site in the aprotic solvent MeCN is in stark contrast to the case where the (101) surface is immersed by H2O layer or liquid H2O. The adsorbed H2O molecule via the hydrogen bond between O2C and HW has its 1b1 orbital at an energy just below the valence band max...