Matches in SemOpenAlex for { <https://semopenalex.org/work/W2800665644> ?p ?o ?g. }
- W2800665644 endingPage "6297" @default.
- W2800665644 startingPage "6288" @default.
- W2800665644 abstract "The Haber-Bosch industrial process for synthesis of ammonia (NH3) from hydrogen and nitrogen produces the millions of tons of ammonia gas annually needed to produce nitrates for fertilizers required to feed the earth's growing populations. This process has been optimized extensively, but it still uses enormous amounts of energy (2% of the world's supply), making it essential to dramatically improve its efficiency. To provide guidelines to accelerate this improvement, we used quantum mechanics to predict reaction mechanisms and kinetics for NH3 synthesis on Fe(111)-the best Fe single crystal surface for NH3 synthesis. We predicted the free energies of all reaction barriers for all steps in the mechanism and built these results into a kinetic Monte Carlo model for predicting steady state catalytic rates to compare with single-crystal experiments at 673 K and 20 atm. We find excellent agreement with a predicted turnover frequency (TOF) of 17.7 s-1 per 2 × 2 site (5.3 × 10-9 mol/cm2/sec) compared to TOF = 10 s-1 per site from experiment." @default.
- W2800665644 created "2018-05-17" @default.
- W2800665644 creator A5007450913 @default.
- W2800665644 creator A5034027288 @default.
- W2800665644 creator A5035627473 @default.
- W2800665644 creator A5062660977 @default.
- W2800665644 creator A5087858172 @default.
- W2800665644 date "2018-04-27" @default.
- W2800665644 modified "2023-10-14" @default.
- W2800665644 title "Reaction Mechanism and Kinetics for Ammonia Synthesis on the Fe(111) Surface" @default.
- W2800665644 cites W1468659298 @default.
- W2800665644 cites W1504362703 @default.
- W2800665644 cites W1884501222 @default.
- W2800665644 cites W1971037688 @default.
- W2800665644 cites W1979077020 @default.
- W2800665644 cites W1979842219 @default.
- W2800665644 cites W1980072692 @default.
- W2800665644 cites W1981368803 @default.
- W2800665644 cites W1986572310 @default.
- W2800665644 cites W1996989269 @default.
- W2800665644 cites W1997721562 @default.
- W2800665644 cites W2002020855 @default.
- W2800665644 cites W2004751437 @default.
- W2800665644 cites W2013621555 @default.
- W2800665644 cites W2020023668 @default.
- W2800665644 cites W2020278088 @default.
- W2800665644 cites W2027792113 @default.
- W2800665644 cites W2032229148 @default.
- W2800665644 cites W2046464621 @default.
- W2800665644 cites W2054704030 @default.
- W2800665644 cites W2058403747 @default.
- W2800665644 cites W2077954166 @default.
- W2800665644 cites W2080709819 @default.
- W2800665644 cites W2083222334 @default.
- W2800665644 cites W2087118851 @default.
- W2800665644 cites W2090914975 @default.
- W2800665644 cites W2092157292 @default.
- W2800665644 cites W2108806320 @default.
- W2800665644 cites W2115989730 @default.
- W2800665644 cites W2122427541 @default.
- W2800665644 cites W2148284063 @default.
- W2800665644 cites W2159155378 @default.
- W2800665644 cites W2180689864 @default.
- W2800665644 cites W2199208506 @default.
- W2800665644 cites W2313158397 @default.
- W2800665644 cites W2336458351 @default.
- W2800665644 cites W2529973511 @default.
- W2800665644 cites W2560710317 @default.
- W2800665644 cites W2560832335 @default.
- W2800665644 cites W2565137896 @default.
- W2800665644 cites W2586677999 @default.
- W2800665644 cites W2588793851 @default.
- W2800665644 cites W2626885970 @default.
- W2800665644 cites W2749320269 @default.
- W2800665644 cites W4229740630 @default.
- W2800665644 doi "https://doi.org/10.1021/jacs.7b13409" @default.
- W2800665644 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29701965" @default.
- W2800665644 hasPublicationYear "2018" @default.
- W2800665644 type Work @default.
- W2800665644 sameAs 2800665644 @default.
- W2800665644 citedByCount "109" @default.
- W2800665644 countsByYear W28006656442018 @default.
- W2800665644 countsByYear W28006656442019 @default.
- W2800665644 countsByYear W28006656442020 @default.
- W2800665644 countsByYear W28006656442021 @default.
- W2800665644 countsByYear W28006656442022 @default.
- W2800665644 countsByYear W28006656442023 @default.
- W2800665644 crossrefType "journal-article" @default.
- W2800665644 hasAuthorship W2800665644A5007450913 @default.
- W2800665644 hasAuthorship W2800665644A5034027288 @default.
- W2800665644 hasAuthorship W2800665644A5035627473 @default.
- W2800665644 hasAuthorship W2800665644A5062660977 @default.
- W2800665644 hasAuthorship W2800665644A5087858172 @default.
- W2800665644 hasBestOaLocation W28006656442 @default.
- W2800665644 hasConcept C105795698 @default.
- W2800665644 hasConcept C121332964 @default.
- W2800665644 hasConcept C135889238 @default.
- W2800665644 hasConcept C148898269 @default.
- W2800665644 hasConcept C161790260 @default.
- W2800665644 hasConcept C178790620 @default.
- W2800665644 hasConcept C181258405 @default.
- W2800665644 hasConcept C185592680 @default.
- W2800665644 hasConcept C19499675 @default.
- W2800665644 hasConcept C199360897 @default.
- W2800665644 hasConcept C2776382133 @default.
- W2800665644 hasConcept C2781285689 @default.
- W2800665644 hasConcept C33923547 @default.
- W2800665644 hasConcept C41008148 @default.
- W2800665644 hasConcept C45786274 @default.
- W2800665644 hasConcept C512968161 @default.
- W2800665644 hasConcept C62520636 @default.
- W2800665644 hasConcept C65024703 @default.
- W2800665644 hasConceptScore W2800665644C105795698 @default.
- W2800665644 hasConceptScore W2800665644C121332964 @default.
- W2800665644 hasConceptScore W2800665644C135889238 @default.
- W2800665644 hasConceptScore W2800665644C148898269 @default.
- W2800665644 hasConceptScore W2800665644C161790260 @default.
- W2800665644 hasConceptScore W2800665644C178790620 @default.