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      Adsorption and photocatalytic splitting of water on graphitic carbon nitride: a combined first principles and semiempirical study

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          Abstract

          Water adsorption on graphitic carbon nitride is studied by means of first principles and semiempirical calculations. Using a thermodynamic model, the photocatalytic water oxidation reaction is found to be hindered by a very large overpotential.

          Abstract

          Graphitic carbon nitride, g-C 3N 4, is a promising organic photo-catalyst for a variety of redox reactions. In order to improve its efficiency in a systematic manner, however, a fundamental understanding of the microscopic interaction between catalyst, reactants and products is crucial. Here we present a systematic study of water adsorption on g-C 3N 4 by means of density functional theory and the density functional based tight-binding method as a prerequisite for understanding photocatalytic water splitting. We then analyze this prototypical redox reaction on the basis of a thermodynamic model providing an estimate of the overpotential for both water oxidation and H + reduction. While the latter is found to occur readily upon irradiation with visible light, we derive a prohibitive overpotential of 1.56 eV for the water oxidation half reaction, comparing well with the experimental finding that in contrast to H 2 production O 2 evolution is only possible in the presence of oxidation cocatalysts.

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          Generalized Gradient Approximation Made Simple

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            Is Open Access

            Van der Waals Density Functional for General Geometries

            A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402 (2003)]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.
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              Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

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                Author and article information

                Journal
                PPCPFQ
                Phys. Chem. Chem. Phys.
                Phys. Chem. Chem. Phys.
                Royal Society of Chemistry (RSC)
                1463-9076
                1463-9084
                2014
                2014
                : 16
                : 30
                : 15917-15926
                Affiliations
                [1 ]University of Potsdam
                [2 ]Institute of Chemistry
                [3 ]14476 Potsdam, Germany
                [4 ]Max-Planck Institute of Colloids and Interfaces
                [5 ]Research Campus Golm
                Article
                10.1039/C4CP02021A
                24963918
                1352c0ea-d6ed-4434-8628-471917442ac1
                © 2014
                Product
                Self URI (article page): http://xlink.rsc.org/?DOI=C4CP02021A

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