Towards operando computational modeling in heterogeneous catalysis
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F18%3A10386109" target="_blank" >RIV/00216208:11310/18:10386109 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1039/c8cs00398j" target="_blank" >https://doi.org/10.1039/c8cs00398j</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c8cs00398j" target="_blank" >10.1039/c8cs00398j</a>
Alternative languages
Result language
angličtina
Original language name
Towards operando computational modeling in heterogeneous catalysis
Original language description
An increased synergy between experimental and theoretical investigations in heterogeneous catalysis has become apparent during the last decade. Experimental work has extended from ultra-high vacuum and low temperature towards operando conditions. These developments have motivated the computational community to move from standard descriptive computational models, based on inspection of the potential energy surface at 0 K and low reactant concentrations (0 K/UHV model), to more realistic conditions. The transition from 0 K/UHV to operando models has been backed by significant developments in computer hardware and software over the past few decades. New methodological developments, designed to overcome part of the gap between 0 K/UHV and operando conditions, include (i) global optimization techniques, (ii) ab initio constrained thermodynamics, (iii) biased molecular dynamics, (iv) microkinetic models of reaction networks and (v) machine learning approaches. The importance of the transition is highlighted by discussing how the molecular level picture of catalytic sites and the associated reaction mechanisms changes when the chemical environment, pressure and temperature effects are correctly accounted for in molecular simulations. It is the purpose of this review to discuss each method on an equal footing, and to draw connections between methods, particularly where they may be applied in combination.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Society Reviews
ISSN
0306-0012
e-ISSN
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Volume of the periodical
47
Issue of the periodical within the volume
22
Country of publishing house
GB - UNITED KINGDOM
Number of pages
42
Pages from-to
8307-8348
UT code for WoS article
000449968700005
EID of the result in the Scopus database
2-s2.0-85056242353