Matches in SemOpenAlex for { <https://semopenalex.org/work/W4281570300> ?p ?o ?g. }
- W4281570300 endingPage "111592" @default.
- W4281570300 startingPage "111592" @default.
- W4281570300 abstract "The corrosion inhibitive actions of a few potential organic molecules extracted from rice husk bio-oil, namely benzene-1,4-diol, 3-methyl-1,2-cyclopentanedione, and 2,6-dimethoxyphenol, were investigated using first-principle calculation. Adsorption of these molecules on the aluminium (1 1 1) plane was simulated to unravel the inhibitor-surface bonding mechanism using a density functional theory with different adsorption sites and molecule geometry orientations. The electronic properties of the adsorption system also revealed the bonding mechanism and the different bonding characters between the three molecules. Based on the calculated adsorption parameters and electronic properties between inhibitor and surface atom, the 3-methyl-1,2-cyclopentanedione was discovered to be chemisorbed in both perpendicular and parallel geometry. It is pointed out that the π-system and oxygen lone pairs of 3-methyl-1,2-cyclopentanedione are rather important. Meanwhile, the benzene-1,4-diol and 2,6-dimethoxyphenol molecules were physisorbed in both geometries, and the bond lengths between oxygen and aluminium atoms are longer than the covalent radii of oxygen-aluminium. Finally, 3-Methyl-1,2-cyclopentanedione was identified as the most effective corrosion inhibitor to substantially reduce corrosion due to strong interaction with the aluminium surface." @default.
- W4281570300 created "2022-05-27" @default.
- W4281570300 creator A5019664126 @default.
- W4281570300 creator A5041210828 @default.
- W4281570300 creator A5062816488 @default.
- W4281570300 date "2022-08-01" @default.
- W4281570300 modified "2023-10-16" @default.
- W4281570300 title "Adsorption of Benzene-1,4-diol, 3-Methyl-1,2-cyclopentanedione and 2,6-Dimethoxyphenol on aluminium (1 1 1) plane using density functional theory calculations" @default.
- W4281570300 cites W1571001167 @default.
- W4281570300 cites W1818423273 @default.
- W4281570300 cites W1892677031 @default.
- W4281570300 cites W1981368803 @default.
- W4281570300 cites W1995854771 @default.
- W4281570300 cites W1999264193 @default.
- W4281570300 cites W2004056552 @default.
- W4281570300 cites W2023271753 @default.
- W4281570300 cites W2028046413 @default.
- W4281570300 cites W2038533471 @default.
- W4281570300 cites W2044591029 @default.
- W4281570300 cites W2054153185 @default.
- W4281570300 cites W2058363175 @default.
- W4281570300 cites W2064807075 @default.
- W4281570300 cites W2067718414 @default.
- W4281570300 cites W2072226805 @default.
- W4281570300 cites W2090665529 @default.
- W4281570300 cites W2143981217 @default.
- W4281570300 cites W2144860965 @default.
- W4281570300 cites W2148284063 @default.
- W4281570300 cites W2151798372 @default.
- W4281570300 cites W2154194529 @default.
- W4281570300 cites W2159780052 @default.
- W4281570300 cites W2279551447 @default.
- W4281570300 cites W2312732755 @default.
- W4281570300 cites W2319475670 @default.
- W4281570300 cites W2328928309 @default.
- W4281570300 cites W2329766664 @default.
- W4281570300 cites W2340937969 @default.
- W4281570300 cites W2413565711 @default.
- W4281570300 cites W2414244159 @default.
- W4281570300 cites W2474613458 @default.
- W4281570300 cites W2509643078 @default.
- W4281570300 cites W2589450238 @default.
- W4281570300 cites W2734082039 @default.
- W4281570300 cites W2739439285 @default.
- W4281570300 cites W2754072457 @default.
- W4281570300 cites W2756628535 @default.
- W4281570300 cites W2790652292 @default.
- W4281570300 cites W2803862078 @default.
- W4281570300 cites W2809973476 @default.
- W4281570300 cites W2883849973 @default.
- W4281570300 cites W2893583228 @default.
- W4281570300 cites W2894672913 @default.
- W4281570300 cites W2897116080 @default.
- W4281570300 cites W2898160350 @default.
- W4281570300 cites W2903281384 @default.
- W4281570300 cites W2904593593 @default.
- W4281570300 cites W2907849372 @default.
- W4281570300 cites W2909416137 @default.
- W4281570300 cites W2917836277 @default.
- W4281570300 cites W2919153475 @default.
- W4281570300 cites W2938667866 @default.
- W4281570300 cites W2942087918 @default.
- W4281570300 cites W2945072662 @default.
- W4281570300 cites W2950399923 @default.
- W4281570300 cites W2956231099 @default.
- W4281570300 cites W2962412817 @default.
- W4281570300 cites W2965427663 @default.
- W4281570300 cites W2972947392 @default.
- W4281570300 cites W2979754764 @default.
- W4281570300 cites W2985646811 @default.
- W4281570300 cites W2988038063 @default.
- W4281570300 cites W2995337974 @default.
- W4281570300 cites W2996123640 @default.
- W4281570300 cites W2997495609 @default.
- W4281570300 cites W3011293506 @default.
- W4281570300 cites W3082755026 @default.
- W4281570300 cites W4229766111 @default.
- W4281570300 doi "https://doi.org/10.1016/j.chemphys.2022.111592" @default.
- W4281570300 hasPublicationYear "2022" @default.
- W4281570300 type Work @default.
- W4281570300 citedByCount "2" @default.
- W4281570300 countsByYear W42815703002023 @default.
- W4281570300 crossrefType "journal-article" @default.
- W4281570300 hasAuthorship W4281570300A5019664126 @default.
- W4281570300 hasAuthorship W4281570300A5041210828 @default.
- W4281570300 hasAuthorship W4281570300A5062816488 @default.
- W4281570300 hasConcept C147597530 @default.
- W4281570300 hasConcept C147789679 @default.
- W4281570300 hasConcept C150394285 @default.
- W4281570300 hasConcept C152365726 @default.
- W4281570300 hasConcept C178790620 @default.
- W4281570300 hasConcept C179104552 @default.
- W4281570300 hasConcept C185592680 @default.
- W4281570300 hasConcept C2777691172 @default.
- W4281570300 hasConcept C2779515768 @default.
- W4281570300 hasConcept C32909587 @default.
- W4281570300 hasConcept C513153333 @default.
- W4281570300 hasConceptScore W4281570300C147597530 @default.