Mechanisms of ethanol dehydration to ethylene on γ-Al2O3 (100) and (110C): A combined DFT and KMC study. (Record no. 61967)
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| fixed length control field | 01864nam a2200277Ia 4500 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | MX-MdCICY |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20251009160708.0 |
| 040 ## - CATALOGING SOURCE | |
| Transcribing agency | CICY |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) | |
| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) | B-21878 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 251009s9999 xx 000 0 und d |
| 245 10 - TITLE STATEMENT | |
| Title | Mechanisms of ethanol dehydration to ethylene on γ-Al2O3 (100) and (110C): A combined DFT and KMC study. |
| 490 0# - SERIES STATEMENT | |
| Series statement | Computational Materials Science, 219, p.111979, 2023 |
| 500 ## - GENERAL NOTE | |
| General note | Artículo |
| 520 3# - SUMMARY, ETC. | |
| Summary, etc. | Periodic density function theory (DFT) and kinetic Monte Carlo (KMC) method are carried out to investigate ethanol dehydration to ethylene on γ-Al2O3 surface. Data on the adsorption energy, adsorption sites and heat of reaction of key species for the reaction of ethanol dehydration to ethylene on γ-Al2O3(100) , (110C) and (110D) surfaces were obtained by the DFT method. Subsequently, KMC simulations are performed with DFT results employed as database. The kinetics of ethanol dehydration from γ-Al2O3(100) surface to ethylene was studied by KMC. The effects of water-alcohol ratios on the reaction process were investigated. Under the process conditions of 750 K, 1 MPa, and water-ethanol ratio ratios in the range of 1 to 3, appropriate reducing the water-alcohol ratio can effectively inhibit carbon build-up without having a significant impact on the rate of ethylene production, providing a theoretical basis for extending catalyst life and reduce the industrial production cost. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | DFT |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | KMC |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | γ-Al2O3 |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | ETHANOL DEHYDRATION |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | WATER-ETHANOL RATIO |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Dong, X. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Lu, D. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Fan, Q. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Gong, H. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="https://drive.google.com/file/d/1U2tv4o-1JLwcor8Ktr6Dh9GfplBiY5rF/view?usp=drive_link">https://drive.google.com/file/d/1U2tv4o-1JLwcor8Ktr6Dh9GfplBiY5rF/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) | |
| Source of classification or shelving scheme | Clasificación local |
| Koha item type | Documentos solicitados |
| Lost status | Source of classification or shelving scheme | Damaged status | Not for loan | Collection | Home library | Current library | Shelving location | Date acquired | Total checkouts | Full call number | Date last seen | Price effective from | Koha item type |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Clasificación local | Ref1 | CICY | CICY | Documento préstamo interbibliotecario | 09.10.2025 | B-21878 | 09.10.2025 | 09.10.2025 | Documentos solicitados |