Investigation of ruthenium-copper bimetallic catalysts for direct epoxidation of propylene: A DFT study

Date

2010-09-01

Author

Kizilkaya, Ali Can
Senkan, Selim
Önal, Işık

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

256
views

0
downloads

Propylene epoxidation reactions are carried out on Ru-Cu(1 1 1) and Cu(1 1 1) surfaces with periodic density functional theory (DFT) calculations. Ru-Cu(1 1 1) surface is modeled as Cu(1 1 1) monolayer totally covering the Ru(0 0 0 1) surface underneath, in accordance with the literature. It is shown that the Ru-Cu(1 1 1) surface is ineffective for propylene oxide formation since it has a lower energy barrier (0.48 eV) for the stripping of the allylic hydrogen of propylene and a higher energy barrier (0.92 eV) towards oxametallacycle formation compared to Cu(1 1 1) surface which has a barrier of 0.83 eV for hydrogen stripping and 0.75 eV for oxametallacycle formation. The reason behind this ineffectiveness is shown to be the higher basicity of the atomic oxygen adsorbed on Ru-Cu(111) compared to Cu(1 11), evaluated by the adsorption of sulfur dioxide onto the systems. The results are consistent both with recent publications about propylene epoxidation and previous studies performed about the structure of Ru-Cu catalysts.

Subject Keywords

Ruthenium, Copper, Bimetallic catalysts, Propylene epoxidation, Density functional theory

URI

https://hdl.handle.net/11511/31650

Journal

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

DOI

https://doi.org/10.1016/j.molcata.2010.07.008

Collections

Graduate School of Natural and Applied Sciences, Article

Suggestions

OpenMETU
Core

A density functional theory study of partial oxidation of propylene on Cu2O(001) and CuO(001) surfaces Duzenli, Derya; Atmaca, Deniz Onay; Gezer, Miray Gulbiter; Önal, Işık (2015-11-15) This work theoretically investigates propylene epoxidation reaction on Cu2O(001) and CuO(001) surfaces using periodical DFT method to determine the active copper species within the reaction mechanism. The transition states and energy profiles are calculated for the formation of surface intermediates such as oxametallopropylene (OMP) over Cu2O(0 0 1) and oxygen bridging (OB) over CuO(0 0 1) and allylic H-stripping reaction (AHS) over both surfaces as well as for formation of products. Propylene oxide (PO) an...
Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds Gencer, Ayşenur; Yılmaz, İnanç; Bayhan, Ülkü; Sürücü, Gökhan (2019-03-01) The structural, mechanical and lattice dynamical properties of the MAX Phase borides compounds Cr2AB (A= Al, P, Si) have been investigated using the first principles calculations with the generalized gradient approximation (GGA) based on Density Functional Theory (DFT). The obtained negative formation energies of Cr2AB indicate that these compounds are stable and could be synthesized. Some basic physical parameters such as lattice constants, elastic constants, bulk modulus, Shear modulus, Young’s modulus, a...
A quantum chemical study of nitric oxide reduction by ammonia (SCR reaction) on V2O5 catalyst surface

Soyer, Sezen; Uzun, Alper; Senkan, Selim; Önal, Işık (2006-12-15)

The reaction mechanism for the selective catalytic reduction (SCR) of nitric oxide by ammonia on (010) V2O5 surface represented by a V2O9H8 cluster was simulated by means of density functional theory (DFT) calculations performed at B3LYP/6-31G** level. The computations indicated that SCR reaction consisted of three main parts. For the first part, ammonia activation on V2O5 was investigated. Ammonia was adsorbed on Bronsted acidic V-OH site as NH4+ species by a non-activated process with an exothermic relati...
Evaluation of mechanical properties of Bi12SiO20 sillenite using first principles and nanoindentation Isik, M.; Sürücü, Gökhan; Gencer, A.; Hasanlı, Nızamı (2021-08-01) The mechanical and anisotropic elastic properties of Bi12SiO20 (BSO) were investigated using density functional theory (DFT) calculations and nanoindentation. The calculated and experimentally observed XRD patterns of the compound were reported and the crystal structure of the BSO was determined to be cubic with the lattice constant of a = 1.025 nm. The second-order elastic constants and related polycrystalline elastic moduli (e.g. shear modulus, Young's modulus, Poisson's ratio, linear compressibility and ...
Quantum chemical calculations of warfarin sodium, warfarin and its metabolites Tekin, Emine Deniz (Calisir); ERKOÇ, Figen; YILDIZ, İLKAY; Erkoç, Şakir (2008-07-01) The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.

Citation Formats

A. C. Kizilkaya, S. Senkan, and I. Önal, “Investigation of ruthenium-copper bimetallic catalysts for direct epoxidation of propylene: A DFT study,” JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, pp. 107–111, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31650.