Hydrogen Bonds and H3O+ Formation at the Water Interface with Formic Acid Covered Anatase TiO2

Wen, Bo; Selloni, Annabella

doi:10.1021/acs.jpclett.1c01886

Title: Hydrogen Bonds and H₃O⁺ Formation at the Water Interface with Formic Acid Covered Anatase TiO₂

Abstract

Carboxylic acid-modified TiO2 surfaces in aqueous environment are of widespread interest, yet atomic-scale understanding of their structure is limited. We here investigate formic acid (FA) on anatase TiO2 (101) (A-101) in contact with water using density functional theory (DFT) and ab initio molecular dynamics (AIMD). Isolated FA molecules adsorbed in a deprotonated bridging bidentate (BD) form on A-101 are found to remain stable at the interface with water, with the acid proton transferred to a surface oxygen to form a surface bridging hydroxyl (ObrH). With increasing FA coverage, adsorbed monolayers of only BD and successively of alternating monodentate (MD) and BD species give rise to a higher concentration of surface ObrH’s. Simulations of these adsorbed monolayers in water environment show that some protons are released from the surface ObrH’s to water resulting in a negatively charged surface with nearby solvated H3O+ ions. These results provide insight into the complex acid–base equilibrium between an oxide surface, adsorbates and water and can also help obtain a better understanding of the wetting properties of chemically modified TiO2 surfaces.

Authors:

^[1];

^[2]

Princeton Univ., NJ (United States); Henan Univ., Kaifeng (China)
Princeton Univ., NJ (United States)

Publication Date:: Mon Jul 19 00:00:00 EDT 2021

Research Org.:: Princeton Univ., NJ (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1838124

Alternate Identifier(s):: OSTI ID: 1994995

Grant/Contract Number:: SC0007347; SC0019394; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry Letters

Additional Journal Information:: Journal Volume: 12; Journal Issue: 29; Journal ID: ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Organic acids; Interfaces; Oxides; Molecules; Monolayers

Citation Formats


                    Wen, Bo, and Selloni, Annabella. Hydrogen Bonds and H3O+ Formation at the Water Interface with Formic Acid Covered Anatase TiO2.  United States: N. p., 2021. 
Web.  doi:10.1021/acs.jpclett.1c01886.

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                    Wen, Bo, & Selloni, Annabella. Hydrogen Bonds and H3O+ Formation at the Water Interface with Formic Acid Covered Anatase TiO2.  United States.  https://doi.org/10.1021/acs.jpclett.1c01886

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                    Wen, Bo, and Selloni, Annabella. Mon .  
"Hydrogen Bonds and H3O+ Formation at the Water Interface with Formic Acid Covered Anatase TiO2".  United States.  https://doi.org/10.1021/acs.jpclett.1c01886.  https://www.osti.gov/servlets/purl/1838124.

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@article{osti_1838124,

  title        = {Hydrogen Bonds and H3O+ Formation at the Water Interface with Formic Acid Covered Anatase TiO2},

  author       = {Wen, Bo and Selloni, Annabella},

  abstractNote = {Carboxylic acid-modified TiO2 surfaces in aqueous environment are of widespread interest, yet atomic-scale understanding of their structure is limited. We here investigate formic acid (FA) on anatase TiO2 (101) (A-101) in contact with water using density functional theory (DFT) and ab initio molecular dynamics (AIMD). Isolated FA molecules adsorbed in a deprotonated bridging bidentate (BD) form on A-101 are found to remain stable at the interface with water, with the acid proton transferred to a surface oxygen to form a surface bridging hydroxyl (ObrH). With increasing FA coverage, adsorbed monolayers of only BD and successively of alternating monodentate (MD) and BD species give rise to a higher concentration of surface ObrH’s. Simulations of these adsorbed monolayers in water environment show that some protons are released from the surface ObrH’s to water resulting in a negatively charged surface with nearby solvated H3O+ ions. These results provide insight into the complex acid–base equilibrium between an oxide surface, adsorbates and water and can also help obtain a better understanding of the wetting properties of chemically modified TiO2 surfaces.},

  doi          = {10.1021/acs.jpclett.1c01886},

  journal      = {Journal of Physical Chemistry Letters},

  number       = 29,

  volume       = 12,

  place        = {United States},

  year         = {Mon Jul 19 00:00:00 EDT 2021},

  month        = {Mon Jul 19 00:00:00 EDT 2021}

}

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Title: Hydrogen Bonds and H3O+ Formation at the Water Interface with Formic Acid Covered Anatase TiO2

Abstract

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Title: Hydrogen Bonds and H₃O⁺ Formation at the Water Interface with Formic Acid Covered Anatase TiO₂

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