Matches in SemOpenAlex for { <https://semopenalex.org/work/W3113496643> ?p ?o ?g. }
- W3113496643 endingPage "1048" @default.
- W3113496643 startingPage "1007" @default.
- W3113496643 abstract "The unprecedented ability of computations to probe atomic-level details of catalytic systems holds immense promise for the fundamentals-based bottom-up design of novel heterogeneous catalysts, which are at the heart of the chemical and energy sectors of industry. Here, we critically analyze recent advances in computational heterogeneous catalysis. First, we will survey the progress in electronic structure methods and atomistic catalyst models employed, which have enabled the catalysis community to build increasingly intricate, realistic, and accurate models of the active sites of supported transition-metal catalysts. We then review developments in microkinetic modeling, specifically mean-field microkinetic models and kinetic Monte Carlo simulations, which bridge the gap between nanoscale computational insights and macroscale experimental kinetics data with increasing fidelity. We finally review the advancements in theoretical methods for accelerating catalyst design and discovery. Throughout the review, we provide ample examples of applications, discuss remaining challenges, and provide our outlook for the near future." @default.
- W3113496643 created "2021-01-05" @default.
- W3113496643 creator A5027077725 @default.
- W3113496643 creator A5031683423 @default.
- W3113496643 creator A5040919062 @default.
- W3113496643 date "2020-12-22" @default.
- W3113496643 modified "2023-10-16" @default.
- W3113496643 title "Computational Methods in Heterogeneous Catalysis" @default.
- W3113496643 cites W1572505298 @default.
- W3113496643 cites W1602293736 @default.
- W3113496643 cites W1709107675 @default.
- W3113496643 cites W1839006358 @default.
- W3113496643 cites W1870181268 @default.
- W3113496643 cites W1883449737 @default.
- W3113496643 cites W1925840245 @default.
- W3113496643 cites W1963557605 @default.
- W3113496643 cites W1963999286 @default.
- W3113496643 cites W1964822588 @default.
- W3113496643 cites W1965457783 @default.
- W3113496643 cites W1966204340 @default.
- W3113496643 cites W1968874869 @default.
- W3113496643 cites W1969509712 @default.
- W3113496643 cites W1970335552 @default.
- W3113496643 cites W1971920239 @default.
- W3113496643 cites W1972291235 @default.
- W3113496643 cites W1972725254 @default.
- W3113496643 cites W1973634181 @default.
- W3113496643 cites W1973641880 @default.
- W3113496643 cites W1973836541 @default.
- W3113496643 cites W1974621265 @default.
- W3113496643 cites W1977883521 @default.
- W3113496643 cites W1978531356 @default.
- W3113496643 cites W1978607450 @default.
- W3113496643 cites W1978885192 @default.
- W3113496643 cites W1979769846 @default.
- W3113496643 cites W1979813962 @default.
- W3113496643 cites W1981368803 @default.
- W3113496643 cites W1981684416 @default.
- W3113496643 cites W1982212760 @default.
- W3113496643 cites W1985897730 @default.
- W3113496643 cites W1986179127 @default.
- W3113496643 cites W1986783124 @default.
- W3113496643 cites W1988320534 @default.
- W3113496643 cites W1988809402 @default.
- W3113496643 cites W1989010962 @default.
- W3113496643 cites W1989330305 @default.
- W3113496643 cites W1990849018 @default.
- W3113496643 cites W1991015004 @default.
- W3113496643 cites W1991149034 @default.
- W3113496643 cites W1992277893 @default.
- W3113496643 cites W1992787682 @default.
- W3113496643 cites W1993926972 @default.
- W3113496643 cites W1994880295 @default.
- W3113496643 cites W1996030617 @default.
- W3113496643 cites W1997151511 @default.
- W3113496643 cites W1997450552 @default.
- W3113496643 cites W1997719209 @default.
- W3113496643 cites W1998539935 @default.
- W3113496643 cites W1999237594 @default.
- W3113496643 cites W2000536749 @default.
- W3113496643 cites W2000723365 @default.
- W3113496643 cites W2001371719 @default.
- W3113496643 cites W2001523134 @default.
- W3113496643 cites W2003193361 @default.
- W3113496643 cites W2004751437 @default.
- W3113496643 cites W2005060157 @default.
- W3113496643 cites W2005062393 @default.
- W3113496643 cites W2005234587 @default.
- W3113496643 cites W2006369016 @default.
- W3113496643 cites W2007016642 @default.
- W3113496643 cites W2007395042 @default.
- W3113496643 cites W2007986500 @default.
- W3113496643 cites W2008897144 @default.
- W3113496643 cites W2009926042 @default.
- W3113496643 cites W2010924818 @default.
- W3113496643 cites W2011377242 @default.
- W3113496643 cites W2012679265 @default.
- W3113496643 cites W2014707565 @default.
- W3113496643 cites W2014987815 @default.
- W3113496643 cites W2016154166 @default.
- W3113496643 cites W2016355541 @default.
- W3113496643 cites W2016632908 @default.
- W3113496643 cites W2017097251 @default.
- W3113496643 cites W2017219559 @default.
- W3113496643 cites W2017425597 @default.
- W3113496643 cites W2019214480 @default.
- W3113496643 cites W2019435715 @default.
- W3113496643 cites W2021250876 @default.
- W3113496643 cites W2023137992 @default.
- W3113496643 cites W2023390323 @default.
- W3113496643 cites W2024297957 @default.
- W3113496643 cites W2024451528 @default.
- W3113496643 cites W2024736146 @default.
- W3113496643 cites W2025125769 @default.
- W3113496643 cites W2025444507 @default.
- W3113496643 cites W2027688724 @default.
- W3113496643 cites W2027795426 @default.
- W3113496643 cites W2029301032 @default.