Matches in SemOpenAlex for { <https://semopenalex.org/work/W4309191010> ?p ?o ?g. }
- W4309191010 abstract "Birnessite-type MnO2 plays key roles in scavenging trace elements in numerous natural environments and has also been regarded as a promising energy storage material. The interfacial properties of birnessite are highly pH-dependent due to the presence of various amphoteric groups on its edges, and, therefore, the acidity constants (pKa) of these groups are vital to the understanding of its electrochemical and environmental performances. However, an accurate acidity dataset for birnessite is absent yet. In this study, we employed first-principles molecular dynamics simulations and the vertical energy gap method to calculate the pKas of groups on the birnessite (010) edge. The interfacial hydration structure was characterized with a focus on the hydrogen bonding network. The obtained pKas suggest that MnOH2 is active while Mn2OH remains inert in a common pH range. Based on these results, the incorporation of transition metals on the edge surface was investigated by taking Ni2+ and Zn2+ as the model cations. The energy changes associated with the incorporation process of Ni2+ from the outer-sphere state indicate that incorporation on the edge surface is more feasible than that on the basal surface presumed in previous studies. Overall, the results obtained provide an atomic-scale insight into the acid-base chemistry of birnessite and form a physical basis for understanding the interfacial processes of birnessite." @default.
- W4309191010 created "2022-11-24" @default.
- W4309191010 creator A5012673624 @default.
- W4309191010 creator A5071434749 @default.
- W4309191010 creator A5073638753 @default.
- W4309191010 date "2022-12-08" @default.
- W4309191010 modified "2023-10-17" @default.
- W4309191010 title "Acidity and metal complexation of edge surface of birnessite-type MnO<sub>2</sub>: Insight from first principles simulations" @default.
- W4309191010 cites W1575366268 @default.
- W4309191010 cites W1669802689 @default.
- W4309191010 cites W1956087068 @default.
- W4309191010 cites W1965729513 @default.
- W4309191010 cites W1977452033 @default.
- W4309191010 cites W1980361407 @default.
- W4309191010 cites W1983244538 @default.
- W4309191010 cites W1988960405 @default.
- W4309191010 cites W1989060947 @default.
- W4309191010 cites W1991693507 @default.
- W4309191010 cites W1994740770 @default.
- W4309191010 cites W1996785827 @default.
- W4309191010 cites W2000359198 @default.
- W4309191010 cites W2000770615 @default.
- W4309191010 cites W2002877849 @default.
- W4309191010 cites W2014166972 @default.
- W4309191010 cites W2015394499 @default.
- W4309191010 cites W2021064232 @default.
- W4309191010 cites W2022668014 @default.
- W4309191010 cites W2024575419 @default.
- W4309191010 cites W2027830169 @default.
- W4309191010 cites W2042451323 @default.
- W4309191010 cites W2044311570 @default.
- W4309191010 cites W2045226822 @default.
- W4309191010 cites W2046764742 @default.
- W4309191010 cites W2052321137 @default.
- W4309191010 cites W2054704030 @default.
- W4309191010 cites W2066302239 @default.
- W4309191010 cites W2068326263 @default.
- W4309191010 cites W2069281010 @default.
- W4309191010 cites W2072064998 @default.
- W4309191010 cites W2072118462 @default.
- W4309191010 cites W2076113492 @default.
- W4309191010 cites W2084613743 @default.
- W4309191010 cites W2097422474 @default.
- W4309191010 cites W2110342800 @default.
- W4309191010 cites W2110850807 @default.
- W4309191010 cites W2127378318 @default.
- W4309191010 cites W2131471181 @default.
- W4309191010 cites W2161061409 @default.
- W4309191010 cites W2170424371 @default.
- W4309191010 cites W2289960406 @default.
- W4309191010 cites W2314666754 @default.
- W4309191010 cites W2316268750 @default.
- W4309191010 cites W2344194611 @default.
- W4309191010 cites W2418180711 @default.
- W4309191010 cites W2498321023 @default.
- W4309191010 cites W2531389323 @default.
- W4309191010 cites W2562899941 @default.
- W4309191010 cites W2573245245 @default.
- W4309191010 cites W2580218706 @default.
- W4309191010 cites W2787193034 @default.
- W4309191010 cites W2795623660 @default.
- W4309191010 cites W286201109 @default.
- W4309191010 cites W2887105946 @default.
- W4309191010 cites W2897426201 @default.
- W4309191010 cites W2908906590 @default.
- W4309191010 cites W2911676861 @default.
- W4309191010 cites W3001406575 @default.
- W4309191010 cites W3003559720 @default.
- W4309191010 cites W3018101669 @default.
- W4309191010 cites W3027308092 @default.
- W4309191010 cites W3104062667 @default.
- W4309191010 cites W3118263542 @default.
- W4309191010 cites W3119624930 @default.
- W4309191010 cites W3163050210 @default.
- W4309191010 cites W3198253961 @default.
- W4309191010 cites W3208078786 @default.
- W4309191010 cites W3208771021 @default.
- W4309191010 cites W3209891225 @default.
- W4309191010 cites W3217104128 @default.
- W4309191010 cites W4200263311 @default.
- W4309191010 cites W4282943827 @default.
- W4309191010 cites W4287654753 @default.
- W4309191010 cites W630257549 @default.
- W4309191010 doi "https://doi.org/10.1063/5.0125682" @default.
- W4309191010 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36546785" @default.
- W4309191010 hasPublicationYear "2022" @default.
- W4309191010 type Work @default.
- W4309191010 citedByCount "0" @default.
- W4309191010 crossrefType "journal-article" @default.
- W4309191010 hasAuthorship W4309191010A5012673624 @default.
- W4309191010 hasAuthorship W4309191010A5071434749 @default.
- W4309191010 hasAuthorship W4309191010A5073638753 @default.
- W4309191010 hasConcept C147789679 @default.
- W4309191010 hasConcept C159467904 @default.
- W4309191010 hasConcept C178790620 @default.
- W4309191010 hasConcept C179104552 @default.
- W4309191010 hasConcept C184651966 @default.
- W4309191010 hasConcept C185592680 @default.
- W4309191010 hasConcept C22163223 @default.
- W4309191010 hasConcept C2779471666 @default.