eprintid: 1457398
rev_number: 28
eprint_status: archive
userid: 608
dir: disk0/01/45/73/98
datestamp: 2014-12-03 20:32:01
lastmod: 2021-09-26 22:44:01
status_changed: 2014-12-03 20:32:01
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Stamatakis, M
title: Kinetic modelling of heterogeneous catalytic systems
ispublished: pub
divisions: UCL
divisions: B04
divisions: C05
divisions: F43
note: Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. 
abstract: The importance of heterogeneous catalysis in modern life is evidenced by the fact that numerous products and technologies routinely used nowadays involve catalysts in their synthesis or function. The discovery of catalytic materials is, however, a non-trivial procedure, requiring tedious trial-and-error experimentation. First-principles-based kinetic modelling methods have recently emerged as a promising way to understand catalytic function and aid in materials discovery. In particular, kinetic Monte Carlo (KMC) simulation is increasingly becoming more popular, as it can integrate several sources of complexity encountered in catalytic systems, and has already been used to successfully unravel the underlying physics of several systems of interest. After a short discussion of the different scales involved in catalysis, we summarize the theory behind KMC simulation, and present the latest KMC computational implementations in the field. Early achievements that transformed the way we think about catalysts are subsequently reviewed in connection to latest studies of realistic systems, in an attempt to highlight how the field has evolved over the last few decades. Present challenges and future directions and opportunities in computational catalysis are finally discussed.
date: 2015-01-14
official_url: http://iopscience.iop.org/0953-8984/27/1/013001/
vfaculties: VENG
oa_status: green
full_text_type: pub
language: eng
primo: open
primo_central: open_green
article_type_text: Review
verified: verified_manual
elements_source: Manually entered
elements_id: 996850
doi: 10.1088/0953-8984/27/1/013001
lyricists_name: Stamatakis, Michail
lyricists_id: MSTAM43
full_text_status: public
publication: Journal of Physics: Condensed Matter
volume: 27
number: 1
article_number: 013001
issn: 0953-8984
citation:        Stamatakis, M;      (2015)    Kinetic modelling of heterogeneous catalytic systems.                   Journal of Physics: Condensed Matter , 27  (1)    , Article 013001.  10.1088/0953-8984/27/1/013001 <https://doi.org/10.1088/0953-8984%2F27%2F1%2F013001>.       Green open access   
 
document_url: https://discovery-pp.ucl.ac.uk/id/eprint/1457398/1/0953-8984_27_1_013001.pdf