Catechol and HCl Adsorption on TiO2(110) in Vacuum and at the Water鈥揟iO2 Interface

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• 作者：Henrik H. Kristoffersen ; Joan-Emma Shea ; Horia Metiu
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2015
• 出版时间：June 18, 2015
• 年：2015
• 卷：6
• 期：12
• 页码：2277-2281
• 全文大小：344K
• ISSN：1948-7185

文摘

Coadsorbed water is often unavoidable in electrochemistry and low-temperature catalysis. In addition, water influences the adsorption of biomolecules on surfaces. We use ab initio DFT molecular dynamics and ground-state calculations to study the adsorption of HCl and catechol on the rutile TiO₂(110) surface and at a water鈥搑utile interface. We find that a coadsorbed water film reduces the adsorption energy of both catechol and HCl significantly because water molecules must be displaced from the surface before catechol or HCl can adsorb. The adsorption energy of catechol (or HCl) at the water鈥搑utile interface can be estimated as the adsorption energy in vacuum minus the energy to remove two water molecules (respectively, one water molecule) from the rutile surface in vacuum and place them in liquid water. This estimate predicts the effect of a surface water film on adsorption without the need of molecular dynamics.