Matches in SemOpenAlex for { <https://semopenalex.org/work/W2337709046> ?p ?o ?g. }
- W2337709046 endingPage "26518" @default.
- W2337709046 startingPage "26512" @default.
- W2337709046 abstract "Theoretical investigations using density functional theory (DFT) have been carried out to understand the interaction between mercury (Hg) and hematite (α-Fe2O3), both of which are released during the coal combustion processes. A clean α-Fe2O3(11̅02) surface was chosen as a representative hematite model in this study based upon a previous ab initio thermodynamics study showing the high stability of this surface in the temperature range of typical flue gases. In order to determine the effect of chlorine (Cl) during Hg adsorption, the most probable adsorption sites of Hg, Cl, and HgCl on the clean α-Fe2O3 surface termination were found based on adsorption energy calculations, and the oxidation states of the adsorbates were determined by Bader charge analysis. Additionally, the projected density of states (PDOS) analysis characterizes the surface–adsorbate bonding mechanism. The adsorption energy of −0.103 eV indicates that Hg physisorbs to the clean α-Fe2O3 surface, and the subsequent Bader analysis confirms that the Hg becomes oxidized. Adding Cl to the Hg-adsorbed surface further enhances the strength of Hg adsorption, as evidenced by a shortened Hg–surface equilibrium distance. Bader charge and PDOS analyses also suggest that the presence of Cl enhances the charge transfer between the hematite surface and the adsorbate, thereby increasing the adsorption strength." @default.
- W2337709046 created "2016-06-24" @default.
- W2337709046 creator A5002171426 @default.
- W2337709046 creator A5005474330 @default.
- W2337709046 creator A5021684461 @default.
- W2337709046 creator A5062642024 @default.
- W2337709046 creator A5064406310 @default.
- W2337709046 creator A5090936049 @default.
- W2337709046 date "2015-11-13" @default.
- W2337709046 modified "2023-10-18" @default.
- W2337709046 title "First-Principles Investigation of Mercury Adsorption on the α-Fe<sub>2</sub>O<sub>3</sub>(11̅02) Surface" @default.
- W2337709046 cites W1679540088 @default.
- W2337709046 cites W1965944029 @default.
- W2337709046 cites W1968213311 @default.
- W2337709046 cites W1968426044 @default.
- W2337709046 cites W1970127494 @default.
- W2337709046 cites W1972215015 @default.
- W2337709046 cites W1974224875 @default.
- W2337709046 cites W1977997384 @default.
- W2337709046 cites W1979544533 @default.
- W2337709046 cites W1981368803 @default.
- W2337709046 cites W1982995921 @default.
- W2337709046 cites W1990722355 @default.
- W2337709046 cites W1998223081 @default.
- W2337709046 cites W2007395042 @default.
- W2337709046 cites W2022085321 @default.
- W2337709046 cites W2024035965 @default.
- W2337709046 cites W2033910556 @default.
- W2337709046 cites W2036113194 @default.
- W2337709046 cites W2037340141 @default.
- W2337709046 cites W2049840459 @default.
- W2337709046 cites W2054704030 @default.
- W2337709046 cites W2056143191 @default.
- W2337709046 cites W2060569453 @default.
- W2337709046 cites W2061484782 @default.
- W2337709046 cites W2076562924 @default.
- W2337709046 cites W2078071203 @default.
- W2337709046 cites W2078226331 @default.
- W2337709046 cites W2083222334 @default.
- W2337709046 cites W2085087373 @default.
- W2337709046 cites W2086831643 @default.
- W2337709046 cites W2087698390 @default.
- W2337709046 cites W2091914052 @default.
- W2337709046 cites W2092839605 @default.
- W2337709046 cites W2093902190 @default.
- W2337709046 cites W2113960914 @default.
- W2337709046 cites W2137116170 @default.
- W2337709046 cites W2139430078 @default.
- W2337709046 cites W2140318959 @default.
- W2337709046 cites W2170458135 @default.
- W2337709046 cites W2513057384 @default.
- W2337709046 cites W2514666078 @default.
- W2337709046 cites W304332112 @default.
- W2337709046 cites W4255412919 @default.
- W2337709046 cites W633111958 @default.
- W2337709046 doi "https://doi.org/10.1021/acs.jpcc.5b07827" @default.
- W2337709046 hasPublicationYear "2015" @default.
- W2337709046 type Work @default.
- W2337709046 sameAs 2337709046 @default.
- W2337709046 citedByCount "59" @default.
- W2337709046 countsByYear W23377090462016 @default.
- W2337709046 countsByYear W23377090462017 @default.
- W2337709046 countsByYear W23377090462018 @default.
- W2337709046 countsByYear W23377090462019 @default.
- W2337709046 countsByYear W23377090462020 @default.
- W2337709046 countsByYear W23377090462021 @default.
- W2337709046 countsByYear W23377090462022 @default.
- W2337709046 countsByYear W23377090462023 @default.
- W2337709046 crossrefType "journal-article" @default.
- W2337709046 hasAuthorship W2337709046A5002171426 @default.
- W2337709046 hasAuthorship W2337709046A5005474330 @default.
- W2337709046 hasAuthorship W2337709046A5021684461 @default.
- W2337709046 hasAuthorship W2337709046A5062642024 @default.
- W2337709046 hasAuthorship W2337709046A5064406310 @default.
- W2337709046 hasAuthorship W2337709046A5090936049 @default.
- W2337709046 hasConcept C113196181 @default.
- W2337709046 hasConcept C121332964 @default.
- W2337709046 hasConcept C147597530 @default.
- W2337709046 hasConcept C147789679 @default.
- W2337709046 hasConcept C150394285 @default.
- W2337709046 hasConcept C150708132 @default.
- W2337709046 hasConcept C152365726 @default.
- W2337709046 hasConcept C178790620 @default.
- W2337709046 hasConcept C179104552 @default.
- W2337709046 hasConcept C185592680 @default.
- W2337709046 hasConcept C199289684 @default.
- W2337709046 hasConcept C26873012 @default.
- W2337709046 hasConcept C2779131772 @default.
- W2337709046 hasConcept C2781442258 @default.
- W2337709046 hasConcept C53964469 @default.
- W2337709046 hasConcept C62520636 @default.
- W2337709046 hasConceptScore W2337709046C113196181 @default.
- W2337709046 hasConceptScore W2337709046C121332964 @default.
- W2337709046 hasConceptScore W2337709046C147597530 @default.
- W2337709046 hasConceptScore W2337709046C147789679 @default.
- W2337709046 hasConceptScore W2337709046C150394285 @default.
- W2337709046 hasConceptScore W2337709046C150708132 @default.
- W2337709046 hasConceptScore W2337709046C152365726 @default.