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首页> 外文会议>ACS National Meeting Exhibition >EXCITED STATE NON-ADIABATIC DYNAMICS SIMULATION OF RU CLUSTER INTERFACING ANATASE TIO2(101) SURFACE AND LIQUID WATER
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EXCITED STATE NON-ADIABATIC DYNAMICS SIMULATION OF RU CLUSTER INTERFACING ANATASE TIO2(101) SURFACE AND LIQUID WATER

机译：Ru簇接口锐钛矿TiO2（101）表面和液态水的激发态非绝热动力学模拟

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Many challenges still remain in photo-catalytic and photo-electro-chemical water splitting under irradiation by sunlight for production of renewable hydrogen from water on a large scale. The properties of photocatalysts and photoelectrode materials determine how much photoexcitation occurs in a semiconductor under solar illumination and how many photo-excited carriers reach the surface where water splitting takes place. Tuning the properties of photocatalysts and photoelectrode materials is important in developing materials for solar water splitting. The anatase and rutile TiO2 have large band gaps, more than 3.0 eV, out of visible light region. Surface functionalization is one of the approaches to tune the band gap and enhance the absorption in visible light region, such as sensitizing the surface of TiO2 with metallic nanoparticles or different kinds of organic dye molecules. In this paper, we studied charge transfer dynamics at the interface of TiO2 supported Ru nano-cluster and liquid water by GGA+U calculations combined with density matrix formalism.
机译：在阳光照射下，许多挑战仍然是光催化和光电化学水分分裂，用于在大规模的水中生产可再生氢。光催化剂和光电电极材料的性质确定了太阳能照明下的半导体中发生了多少光筛选以及有多少照片激发载体到达水分裂的表面。调整光催化剂和光电电极材料的性质在开发太阳能分裂材料方面很重要。锐钛矿和金红石TiO2具有大的带间隙，超过3.0 eV，出于可见光区域。表面官能化是调节带隙的方法之一，并增强可见光区域中的吸收，例如用金属纳米颗粒或不同种类的有机染料分子敏化TiO 2的表面。本文通过GGA + U计算研究了TiO2支持的Ru纳米簇和液态水界面处的电荷转移动力学。结合密度矩阵形式主义。

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