FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2343755058> ?p ?o ?g. }

• W2343755058 endingPage "191" @default.
• W2343755058 startingPage "157" @default.
• W2343755058 abstract "Enhancing the design of supported metal–oxide catalysts, featuring metal particles dispersed on an oxide support, is essential for optimizing the performance of numerous industrial chemical processes. Advances in computational chemistry over the last few decades have had a great impact on design strategies for obtaining active, selective, and stable catalysts. This chapter outlines computational approaches for modeling metal–oxide catalytic systems at the atomic level, and reviews pertinent studies that exemplify these methods. Examples are chosen to emphasize both quantum-based methods [utilizing density functional theory (DFT) and ab initio thermodynamics] and classical force-field methods (utilizing the ReaxFF empirical potential). We discuss studies that use DFT to evaluate the relative energies of metal–oxide surface structures, studies that extend the formalism of DFT to non-zero temperature and pressure via ab initio thermodynamics, and finally studies that use the COMB and ReaxFF empirical force-fields in MD and MC simulations to investigate system dynamics and structure at large scales. Reviewing the application of these methods will provide the reader with a general understanding of how computational methods can be applied to atomistic studies of supported metal–oxide catalysts." @default.
• W2343755058 created "2016-06-24" @default.
• W2343755058 creator A5031735060 @default.
• W2343755058 creator A5041195330 @default.
• W2343755058 creator A5077401838 @default.
• W2343755058 date "2013-12-02" @default.
• W2343755058 modified "2023-09-24" @default.
• W2343755058 title "Application of Computational Methods to Supported Metal–Oxide Catalysis" @default.
• W2343755058 cites W1561213178 @default.
• W2343755058 cites W1616326208 @default.
• W2343755058 cites W162476725 @default.
• W2343755058 cites W1964178368 @default.
• W2343755058 cites W1964589612 @default.
• W2343755058 cites W1968002567 @default.
• W2343755058 cites W1968196816 @default.
• W2343755058 cites W1968286625 @default.
• W2343755058 cites W1970278408 @default.
• W2343755058 cites W1972433627 @default.
• W2343755058 cites W1972620042 @default.
• W2343755058 cites W1973070430 @default.
• W2343755058 cites W1975643895 @default.
• W2343755058 cites W1977586789 @default.
• W2343755058 cites W1978699868 @default.
• W2343755058 cites W1980913876 @default.
• W2343755058 cites W1981281190 @default.
• W2343755058 cites W1982636142 @default.
• W2343755058 cites W1982669792 @default.
• W2343755058 cites W1983582801 @default.
• W2343755058 cites W1984724254 @default.
• W2343755058 cites W1985979053 @default.
• W2343755058 cites W1986402353 @default.
• W2343755058 cites W1987053246 @default.
• W2343755058 cites W1995895928 @default.
• W2343755058 cites W1997606950 @default.
• W2343755058 cites W2001145341 @default.
• W2343755058 cites W2001766823 @default.
• W2343755058 cites W2002917538 @default.
• W2343755058 cites W2003775577 @default.
• W2343755058 cites W2004535350 @default.
• W2343755058 cites W2006170424 @default.
• W2343755058 cites W2007153431 @default.
• W2343755058 cites W2008041424 @default.
• W2343755058 cites W2008775380 @default.
• W2343755058 cites W2011404653 @default.
• W2343755058 cites W2011707326 @default.
• W2343755058 cites W2011865052 @default.
• W2343755058 cites W2012344292 @default.
• W2343755058 cites W2016366655 @default.
• W2343755058 cites W2016672612 @default.
• W2343755058 cites W2017971078 @default.
• W2343755058 cites W2019833377 @default.
• W2343755058 cites W2021266740 @default.
• W2343755058 cites W2022298832 @default.
• W2343755058 cites W2022299938 @default.
• W2343755058 cites W2023129919 @default.
• W2343755058 cites W2024215510 @default.
• W2343755058 cites W2024447192 @default.
• W2343755058 cites W2025883844 @default.
• W2343755058 cites W2027001504 @default.
• W2343755058 cites W2030976617 @default.
• W2343755058 cites W2035868400 @default.
• W2343755058 cites W2037034031 @default.
• W2343755058 cites W2037717668 @default.
• W2343755058 cites W2037733047 @default.
• W2343755058 cites W2037760689 @default.
• W2343755058 cites W2038238990 @default.
• W2343755058 cites W2038735122 @default.
• W2343755058 cites W2038756651 @default.
• W2343755058 cites W2039328892 @default.
• W2343755058 cites W2042141297 @default.
• W2343755058 cites W2043640501 @default.
• W2343755058 cites W2043677900 @default.
• W2343755058 cites W2044358811 @default.
• W2343755058 cites W2044618585 @default.
• W2343755058 cites W2044788156 @default.
• W2343755058 cites W2045256743 @default.
• W2343755058 cites W2045974246 @default.
• W2343755058 cites W2046956674 @default.
• W2343755058 cites W2048092337 @default.
• W2343755058 cites W2053068326 @default.
• W2343755058 cites W2053996936 @default.
• W2343755058 cites W2056760934 @default.
• W2343755058 cites W2057153576 @default.
• W2343755058 cites W2058511646 @default.
• W2343755058 cites W2059411852 @default.
• W2343755058 cites W2061207822 @default.
• W2343755058 cites W2063052246 @default.
• W2343755058 cites W2064151270 @default.
• W2343755058 cites W2065335538 @default.
• W2343755058 cites W2065828903 @default.
• W2343755058 cites W2066832986 @default.
• W2343755058 cites W2070805715 @default.
• W2343755058 cites W2071361542 @default.
• W2343755058 cites W2071486047 @default.
• W2343755058 cites W2072199280 @default.
• W2343755058 cites W2072589903 @default.
• W2343755058 cites W2072959941 @default.
• W2343755058 cites W2075182574 @default.

• next