eprintid: 1560724 rev_number: 29 eprint_status: archive userid: 608 dir: disk0/01/56/07/24 datestamp: 2017-06-30 12:18:39 lastmod: 2020-02-12 17:55:11 status_changed: 2017-10-19 10:30:45 type: thesis metadata_visibility: show creators_name: Ting, RZF title: Computational study of de-NOx reactions in Cu-exchanged zeolites ispublished: inpress divisions: UCL divisions: A01 divisions: B04 divisions: C06 divisions: F56 abstract: Copper-exchanged zeolites have been widely studied as catalysts for NOx emission control since the early 1980s. Over the last 40 years, there has been a growing search for a “de-NOx” catalyst in order to reduce and control NOx emissions. Selective catalytic reduction (SCR) is a commonly used method for NOx removal, via catalytic reaction of the nitrogen oxides with ammonia or light hydrocarbons such as propane to produce N2 as the only N-containing product. Cu-exchanged zeolite hosts SSZ-13 and SAPO-34, both belonging to the small-pore CHA framework have high activity in site-resolved de-NOx SCR. The exact nature of the active Cu species and the atomic-level mechanism of the de-NOx reaction are still subject to debate, and are of difficult characterisation by the application of experimental techniques alone. In this thesis the aim is to apply atomistic modelling techniques using both force-field and quantum chemical calculations, the following results has been observed: (i) site SI is the global energy minimum by on average 0.9eV, (ii) the proximity of dopant atoms has a pronounced effect on the equilibrium energy of the system, (iii) H2O and NH3 adsorption is preferable in site SIV and (iv) SAPO-34 is a more reactive system in terms of hosting small polar molecules. date: 2017-07-28 oa_status: green full_text_type: other thesis_class: res_masters_open language: eng thesis_view: UCL_Thesis primo: open primo_central: open_green verified: verified_manual elements_id: 1299393 lyricists_name: Bell, Robert lyricists_name: Cora, Furio lyricists_name: Ting, Rupert lyricists_id: RGBEL28 lyricists_id: FCORA16 lyricists_id: RZFTI36 actors_name: Ting, Rupert actors_name: Laslett, David actors_id: RZFTI36 actors_id: DLASL34 actors_role: owner actors_role: impersonator full_text_status: public pages: 189 event_title: UCL institution: UCL (University College London) department: Chemistry thesis_type: Doctoral editors_name: Cora, F citation: Ting, RZF; (2017) Computational study of de-NOx reactions in Cu-exchanged zeolites. Doctoral thesis , UCL (University College London). Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1560724/1/Ting_RTINGMPhil2017.pdf