1. Computational modelling of effects of surface coverage on adsorption of benzene on Pt(111) surface.
- Author
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Ayishabi, P. K., Chatanathodi, Raghu, Nair, Vidya Sukumaran, Sreedharan, Srijith, Nair, Asitha Lathika Bai Radhakrishnan, Nanan, Balan, Sivasankaran, Roxy Mahilamani, Raju, Rehna, and Maliyekkal, Mohammed Salim
- Subjects
BENZENE ,ADSORPTION (Chemistry) ,PLANE wavefronts ,ELECTRONIC structure ,FUNCTIONALS - Abstract
We present plane wave DFT calculations using van der Waals (vdW) functionals on the effects of surface coverage of Pt(111) by adsorbed benzene molecules. In particular, we study the variation of adsorption energy, preferred adsorption site and electronic structure of adsorbed benzene molecule over a range of surface coverage, including experimental saturation coverage value. We find that preferred site for adsorption changes and adsorption energy generally reduces as the surface coverage of benzene increases. Benzene molecules would preferably chemisorb until saturation coverage is attained and further form physisorbed layers on Pt(111) surface, similar to the results reported on Ni(111) and Ru(001). Benzene attains a tilted configuration with respect to the Pt(111) surface at higher coverage, in agreement with earlier experimental and theoretical data. [ABSTRACT FROM AUTHOR]
- Published
- 2021
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