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Grant support

Computational resources were provided by the UK Car-Parrinello (UKCP) consortium, funded by the Engineering and Physical Sciences Research Council (EPSRC) of the United Kingdom (No. EP/P022596/1). The authors thank W. Jaegermann and B. Kaiser for edifying discussions. M.M.M. acknowledges funding from the fellowship program of the German National Academy of Sciences Leopoldina, Grant No. LPDS 2015-09, and the German Research Foundation, Project No. 434023472. Part of the work was funded by the Volkswagen Foundation and International Exchanges Grant No. IE161814 of the Royal Society.

Analysis of institutional authors

Geiger, JulianAuthor

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April 28, 2021
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Band positions of anatase (001) and (101) surfaces in contact with water from density functional theory

Publicated to:Journal Of Chemical Physics. 152 (19): 194706- - 2020-05-21 152(19), DOI: 10.1063/5.0004779

Authors: Geiger, Julian; Sprik, Michiel; May, Matthias M

Affiliations

Friedrich Alexander Univ Erlangen Nurnberg, Erlangen, Germany - Author
Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Solar Fuels, Berlin, Germany - Author
Inst Catala Invest Quim, Tarragona, Spain - Author
Ulm Univ, Inst Theoret Chem, Ulm, Germany - Author
Univ Cambridge, Dept Chem, Cambridge, England - Author
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Abstract

Titanium dioxide in the anatase configuration plays an increasingly important role in photo(electro)catalytic applications due to its superior electronic properties when compared to rutile. In aqueous environments, the surface chemistry and energetic band positions upon contact with water determine charge-transfer processes over solid-solid or solid-electrolyte interfaces. Here, we study the interaction of anatase (001) and (101) surfaces with water and the resulting energetic alignment by means of hybrid density functional theory. While the alignment of band positions favors charge-transfer processes between the two facets for the pristine surfaces, we find the magnitude of this underlying driving force to crucially depend on the water coverage and the degree of dissociation. It can be largely alleviated for intermediate water coverages. Surface states and their passivation by dissociatively adsorbed water play an important role here. Our results suggest that anatase band positions can be controlled over a range of almost 1 eV via its surface chemistry.

Keywords

CrystalsReactivityTio2

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Journal Of Chemical Physics due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2020, it was in position 9/37, thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics, Atomic, Molecular & Chemical.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2025-08-03:

  • WoS: 4
  • Europe PMC: 1

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-08-03:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 27.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 25 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 0.5.
  • The number of mentions on the social network X (formerly Twitter): 2 (Altmetric).

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Germany; United Kingdom.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Geiger, Julian) .