Matches in SemOpenAlex for { <https://semopenalex.org/work/W3204951350> ?p ?o ?g. }
- W3204951350 endingPage "132430" @default.
- W3204951350 startingPage "132430" @default.
- W3204951350 abstract "The heterogeneous reaction between formic acid and mineral dust play an important role in tropospheric chemistry. However, the molecular mechanism on formic acid uptake on mineral dust is not yet to be fully understood. In our work, a comprehensive and multiscale theoretical study (include density functional theory, DFT calculations and reactive molecular dynamics, RMD simulations) has been provided to investigate this heterogeneous reaction at molecular level. The results of DFT calculations show that the SiO2 and TiO2 particles have a strong tendency to adsorb formic acid to its surface, and the attractive part of the binding energy was dominated by electrostatic component. RMD simulations show that the uptake of formic acid and water on TiO2 particles would modified TiO2 particles, which formed Ti-OH and Ti-OCHO on particle surface. Besides, the formic acid coordination surface modes were dominated by the monodentate formate mode rather than bidentate formate mode. The molecular level study is helpful for understanding the accumulation of formic acid on mineral dust particles and global balance of atmospheric formic acid." @default.
- W3204951350 created "2021-10-11" @default.
- W3204951350 creator A5004799735 @default.
- W3204951350 creator A5013939268 @default.
- W3204951350 creator A5035752387 @default.
- W3204951350 creator A5036927912 @default.
- W3204951350 creator A5052419637 @default.
- W3204951350 creator A5056147538 @default.
- W3204951350 date "2022-01-01" @default.
- W3204951350 modified "2023-10-10" @default.
- W3204951350 title "Atomistic insights into heterogeneous reaction of formic acid on mineral oxide particles" @default.
- W3204951350 cites W1964837435 @default.
- W3204951350 cites W1966182479 @default.
- W3204951350 cites W1967260974 @default.
- W3204951350 cites W1975479292 @default.
- W3204951350 cites W1980851701 @default.
- W3204951350 cites W1987327282 @default.
- W3204951350 cites W1988186603 @default.
- W3204951350 cites W1993077801 @default.
- W3204951350 cites W1994267678 @default.
- W3204951350 cites W2003089111 @default.
- W3204951350 cites W2010900838 @default.
- W3204951350 cites W2011893074 @default.
- W3204951350 cites W2023271753 @default.
- W3204951350 cites W2028531791 @default.
- W3204951350 cites W2029667189 @default.
- W3204951350 cites W2031191898 @default.
- W3204951350 cites W2040275462 @default.
- W3204951350 cites W2045465826 @default.
- W3204951350 cites W2047968138 @default.
- W3204951350 cites W2049692419 @default.
- W3204951350 cites W2057347702 @default.
- W3204951350 cites W2063384380 @default.
- W3204951350 cites W2068617439 @default.
- W3204951350 cites W2069788809 @default.
- W3204951350 cites W2078968904 @default.
- W3204951350 cites W2080500920 @default.
- W3204951350 cites W2086957099 @default.
- W3204951350 cites W2088603643 @default.
- W3204951350 cites W2094571672 @default.
- W3204951350 cites W2132525235 @default.
- W3204951350 cites W2141486581 @default.
- W3204951350 cites W2146833894 @default.
- W3204951350 cites W2151425725 @default.
- W3204951350 cites W2155155530 @default.
- W3204951350 cites W2164562420 @default.
- W3204951350 cites W2165049467 @default.
- W3204951350 cites W2166911858 @default.
- W3204951350 cites W2187506073 @default.
- W3204951350 cites W2313559694 @default.
- W3204951350 cites W2324350812 @default.
- W3204951350 cites W2326291856 @default.
- W3204951350 cites W2331313018 @default.
- W3204951350 cites W2331599558 @default.
- W3204951350 cites W2613386458 @default.
- W3204951350 cites W2744078894 @default.
- W3204951350 cites W2751645570 @default.
- W3204951350 cites W2982379185 @default.
- W3204951350 cites W2997247770 @default.
- W3204951350 cites W2998431229 @default.
- W3204951350 cites W3005134005 @default.
- W3204951350 cites W3007052952 @default.
- W3204951350 cites W3126661313 @default.
- W3204951350 cites W3150260400 @default.
- W3204951350 cites W3155630602 @default.
- W3204951350 cites W3186630884 @default.
- W3204951350 doi "https://doi.org/10.1016/j.chemosphere.2021.132430" @default.
- W3204951350 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34600931" @default.
- W3204951350 hasPublicationYear "2022" @default.
- W3204951350 type Work @default.
- W3204951350 sameAs 3204951350 @default.
- W3204951350 citedByCount "4" @default.
- W3204951350 countsByYear W32049513502022 @default.
- W3204951350 countsByYear W32049513502023 @default.
- W3204951350 crossrefType "journal-article" @default.
- W3204951350 hasAuthorship W3204951350A5004799735 @default.
- W3204951350 hasAuthorship W3204951350A5013939268 @default.
- W3204951350 hasAuthorship W3204951350A5035752387 @default.
- W3204951350 hasAuthorship W3204951350A5036927912 @default.
- W3204951350 hasAuthorship W3204951350A5052419637 @default.
- W3204951350 hasAuthorship W3204951350A5056147538 @default.
- W3204951350 hasConcept C111368507 @default.
- W3204951350 hasConcept C127313418 @default.
- W3204951350 hasConcept C147597530 @default.
- W3204951350 hasConcept C147789679 @default.
- W3204951350 hasConcept C150394285 @default.
- W3204951350 hasConcept C152365726 @default.
- W3204951350 hasConcept C161790260 @default.
- W3204951350 hasConcept C178516000 @default.
- W3204951350 hasConcept C178790620 @default.
- W3204951350 hasConcept C179104552 @default.
- W3204951350 hasConcept C185592680 @default.
- W3204951350 hasConcept C2776432453 @default.
- W3204951350 hasConcept C2777379063 @default.
- W3204951350 hasConcept C2778517922 @default.
- W3204951350 hasConcept C2780178953 @default.
- W3204951350 hasConcept C544153396 @default.
- W3204951350 hasConcept C59593255 @default.