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