MARC details
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02595nam a2200277Ia 4500 |
| 003 - CONTROL NUMBER IDENTIFIER |
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MX-MdCICY |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
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| control field |
20250626090915.0 |
| 040 ## - CATALOGING SOURCE |
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| Transcribing agency |
CICY |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) |
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| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) |
B-21657 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
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250602s9999 xx |||||s2 |||| ||und|d |
| 245 10 - TITLE STATEMENT |
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| Title |
XPK: Toward Accurate and Efficient Microkinetic Modeling in Heterogeneous Catalysis |
| 490 0# - SERIES STATEMENT |
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| Series statement |
ACS Catalysis, 13, p.15219-15229, 2023 |
| 500 ## - GENERAL NOTE |
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| General note |
Artículo |
| 520 3# - SUMMARY, ETC. |
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| Summary, etc. |
The traditional trial-and-error approach can no longer meet the surging demand for developing catalysts to address the grand challenges of energy and environment, while rational catalyst design, especially first-principles based rational catalyst design, has evolved from concept to reality and is playing an increasingly important role. To this end, microkinetic modeling is needed to effectively correlate microscopic properties from firstprinciples calculations to the catalyst's macroscopic performance, identify the rate-controlling steps, and guide the rational catalyst design. However, the accuracy and efficiency of current microkinetic modeling methods need to be improved so as to accurately describe the inherent nonuniformity in catalyst surfaces as well as the spatial correlations of surface species caused by lateral interactions. Recently, we have developed a microkinetic method, namely XPK, which extended the phenomenological kinetics approach to capture critical spatial correlations and multiple time scales among surface diffusion, fast reaction equilibriums, and slow reaction steps, reaching a good balance between accuracy and efficiency in simulating complexed heterogeneous catalytic processes under in situ/operando conditions. On top of the XPK results, we have proposed a formulation of free energy landscape (FEL), which provides a powerful way to understand how local surface coverages can affect the values of the macroscopic measurables. It is anticipated that the continuous development of theoretical methods and the synergy between experiment and theory will enable increasingly quantitative and predictive computational modeling of catalysis in the future. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
MICROKINETICS |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
KINETIC MONTE CARLO |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
EXTENDED PHENOMENOLOGICAL KINETICS |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
LATERAL INTERACTIONS |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
TIME SCALE SEPARATION |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
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| Topical term or geographic name entry element |
FREE ENERGY LANDSCAPE |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Chen, Z. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Liu, Z. |
| 700 12 - ADDED ENTRY--PERSONAL NAME |
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| Personal name |
Xu, X. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS |
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| Uniform Resource Identifier |
<a href="https://drive.google.com/file/d/1mrekFT9Ii-YQEoqKLVJPlqNYGlPPFVbw/view?usp=drive_link">https://drive.google.com/file/d/1mrekFT9Ii-YQEoqKLVJPlqNYGlPPFVbw/view?usp=drive_link</a> |
| Public note |
Para ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
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| Source of classification or shelving scheme |
Clasificación local |
| Koha item type |
Documentos solicitados |
