Effect of Van Der Waals Interactions on the Chemisorption and Physisorption of Phenol and Phenoxy on Metal Surfaces

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2016

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Aip Publishing

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Department of Electrical & Electronics Engineering
Department of Electrical and Electronics Engineering (EE) offers solid graduate education and research program. Our Department is known for its student-centered and practice-oriented education. We are devoted to provide an exceptional educational experience to our students and prepare them for the highest personal and professional accomplishments. The advanced teaching and research laboratories are designed to educate the future workforce and meet the challenges of current technologies. The faculty's research activities are high voltage, electrical machinery, power systems, signal and image processing and photonics. Our students have exciting opportunities to participate in our department's research projects as well as in various activities sponsored by TUBİTAK, and other professional societies. European Remote Radio Laboratory project, which provides internet-access to our laboratories, has been accomplished under the leadership of our department with contributions from several European institutions.

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The adsorption of phenol and phenoxy on the (111) surface of Au and Pt has been investigated by density functional theory calculations with the conventional PBE functional and three different non-local van derWaals (vdW) exchange and correlation functionals. It is found that both phenol and phenoxy on Au(111) are physisorbed. In contrast, phenol on Pt(111) presents an adsorption energy profile with a stable chemisorption state and a weakly metastable physisorbed precursor. While the use of vdW functionals is essential to determine the correct binding energy of both chemisorption and physisorption states, the relative stability and existence of an energy barrier between them depend on the semi-local approximations in the functionals. The first dissociation mechanism of phenol, yielding phenoxy and atomic hydrogen, has been also investigated, and the reaction and activation energies of the resulting phenoxy on the flat surfaces of Au and Pt were discussed. Published by AIP Publishing.

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Donadio, Davide/0000-0002-2150-4182

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145

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10

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