Matches in SemOpenAlex for { <https://semopenalex.org/work/W3128336260> ?p ?o ?g. }
- W3128336260 endingPage "121821" @default.
- W3128336260 startingPage "121821" @default.
- W3128336260 abstract "The Goethite (α-FeOOH, Goe), hematite (α-Fe2O3, Hem) and their Al-isomorphs diaspore (α-AlOOH, Dia) and corundum (α-Al2O3, Cor) are an important class of materials. Hem and Cor have been intensely investigated. However, the Goe and Dia have not received much attention commensurate with their importance for many geochemical and technological processes. We have reviewed the literature and revisited by DFT/Plane Waves calculations the structural and electronic properties of their bulk and their predominant surfaces. The calculated values have been compared and discussed in the light of the available experimental and previously published theoretical data. Insights of relevant and important properties of the less investigated Goe and Dia are provided, fulfilling the lack of information about these systems. Furthermore, the topological analysis of the electron density has been performed for all investigated minerals. The differences in the structural, electronic, and adsorptive properties of their surfaces have been discussed in detail. The smaller structural and energetic relaxation of the Fe-isomorph surfaces compared to their Al-isomorphs is explained in terms of larger covalent character cushioning the changes of the metal electronic structure. The water adsorption on the predominant surfaces has been investigated and the dissociative mechanism is at least 10 kJ mol−1 more favored than the molecular mechanism. The estimated adsorption energies for the Goe and Dia oxyhydroxides are 70 and 39 kJ mol−1, respectively. For the Hem and Cor oxides, the water adsorption energies are estimated to be 105 and 148 kJ mol−1, respectively. These values reinforce the observations that the Goe and Dia present different surface reactivities which must be observed in geochemical processes." @default.
- W3128336260 created "2021-02-15" @default.
- W3128336260 creator A5014342931 @default.
- W3128336260 creator A5066530851 @default.
- W3128336260 creator A5071192158 @default.
- W3128336260 date "2021-06-01" @default.
- W3128336260 modified "2023-10-16" @default.
- W3128336260 title "Comparative DFT study of the oxy(hydr)oxides of iron and aluminum – structural, electronic and surface properties." @default.
- W3128336260 cites W1171209821 @default.
- W3128336260 cites W16922486 @default.
- W3128336260 cites W1824158606 @default.
- W3128336260 cites W1907618118 @default.
- W3128336260 cites W1974482139 @default.
- W3128336260 cites W1979925428 @default.
- W3128336260 cites W1981368803 @default.
- W3128336260 cites W1984745033 @default.
- W3128336260 cites W1986527664 @default.
- W3128336260 cites W2005874076 @default.
- W3128336260 cites W2007467615 @default.
- W3128336260 cites W2007874486 @default.
- W3128336260 cites W2009308817 @default.
- W3128336260 cites W2009814844 @default.
- W3128336260 cites W2010117390 @default.
- W3128336260 cites W2014209007 @default.
- W3128336260 cites W2018093766 @default.
- W3128336260 cites W2019116941 @default.
- W3128336260 cites W2019150035 @default.
- W3128336260 cites W2020049665 @default.
- W3128336260 cites W2024233565 @default.
- W3128336260 cites W2026310139 @default.
- W3128336260 cites W2026351544 @default.
- W3128336260 cites W2027345572 @default.
- W3128336260 cites W2033017212 @default.
- W3128336260 cites W2033657417 @default.
- W3128336260 cites W2034093217 @default.
- W3128336260 cites W2036113194 @default.
- W3128336260 cites W2036926759 @default.
- W3128336260 cites W2039218751 @default.
- W3128336260 cites W2043607877 @default.
- W3128336260 cites W2044591029 @default.
- W3128336260 cites W2045842718 @default.
- W3128336260 cites W2049992416 @default.
- W3128336260 cites W2052771210 @default.
- W3128336260 cites W2056143191 @default.
- W3128336260 cites W2058098574 @default.
- W3128336260 cites W2060569453 @default.
- W3128336260 cites W2061648908 @default.
- W3128336260 cites W2064002302 @default.
- W3128336260 cites W2068660554 @default.
- W3128336260 cites W2068994203 @default.
- W3128336260 cites W2069067093 @default.
- W3128336260 cites W2071554428 @default.
- W3128336260 cites W2073154808 @default.
- W3128336260 cites W2074407006 @default.
- W3128336260 cites W2074729445 @default.
- W3128336260 cites W2075612862 @default.
- W3128336260 cites W2086117071 @default.
- W3128336260 cites W2086310984 @default.
- W3128336260 cites W2087068187 @default.
- W3128336260 cites W2087585288 @default.
- W3128336260 cites W2087927251 @default.
- W3128336260 cites W2088951037 @default.
- W3128336260 cites W2089464524 @default.
- W3128336260 cites W2092828149 @default.
- W3128336260 cites W2101633827 @default.
- W3128336260 cites W2120145199 @default.
- W3128336260 cites W2121957333 @default.
- W3128336260 cites W2125765831 @default.
- W3128336260 cites W2129705933 @default.
- W3128336260 cites W2133266834 @default.
- W3128336260 cites W2147647293 @default.
- W3128336260 cites W2161825099 @default.
- W3128336260 cites W2167590372 @default.
- W3128336260 cites W2269727099 @default.
- W3128336260 cites W2273595971 @default.
- W3128336260 cites W2311212040 @default.
- W3128336260 cites W2312527089 @default.
- W3128336260 cites W2313310609 @default.
- W3128336260 cites W2318802624 @default.
- W3128336260 cites W2318858428 @default.
- W3128336260 cites W2326814542 @default.
- W3128336260 cites W2327471162 @default.
- W3128336260 cites W2328797290 @default.
- W3128336260 cites W2333995520 @default.
- W3128336260 cites W2405719610 @default.
- W3128336260 cites W2465709365 @default.
- W3128336260 cites W2511651499 @default.
- W3128336260 cites W2511981741 @default.
- W3128336260 cites W2521390000 @default.
- W3128336260 cites W2549542272 @default.
- W3128336260 cites W2606707644 @default.
- W3128336260 cites W2767172619 @default.
- W3128336260 cites W2769276070 @default.
- W3128336260 cites W2791704546 @default.
- W3128336260 cites W2792733640 @default.
- W3128336260 cites W2794719493 @default.
- W3128336260 cites W2809789179 @default.
- W3128336260 cites W2908905420 @default.