Research Information System
Thesis Type: Doctorate
Institution Of The Thesis: Gazi Üniversitesi, Fen Bilimleri Enstitüsü, Turkey
Approval Date: 2019
Thesis Language: Turkish
Student: ALİ EMRE GENÇ
Supervisor: BÜLENT KUTLU
Abstract:In this thesis, sodium and lithium borohydride (NaBH4 and LiBH4) hydrolysis reactions have been investigated on some single crystal gold surfaces. The reaction pathway have been formed including H2 gas, H2O molecules and ·OH radicals through the total number of the atoms are conserved. Firstly, reaction intermediates in reaction route were placed in a cubic box and electronic total energies were calculated. Then, these reaction intermediates were allowed to interact with the catalytic surfaces. At this point, two different scheme were adopted which are ·OH radicals are left in vacuum and to interact with the surfaces. It was concluded that ·OH radicals should interact with the surfaces according to the relative energy diagram obtained both these two schemes. In the second part, the transition state calculations were made by LST/QST algorithm. All transition state energies and structures were determined to order gold surfaces with reference to their catalytic activities. It was found that Au(210) surface generally is more active than the other surfaces for the endothermic part of the reaction route found by relative energy diagram at first round for NaBH4 hydrolysis reaction. Finally, it was found that NaBH4 hydrolysis reaction takes place easier on Au(210) than LiBH4 hydrolysis reaction