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• W2151422015 abstract "Molecular orbital energy minimizations were performed with the B3LYP/6-31G(d) method on a [((OH)3SiO)3SiOH−(H3O+)·4(H2O)] cluster to follow the reaction path for hydrolysis of an Si−O−Si linkage via proton catalysis in a partially solvated system. The Q3 molecule was chosen (rather than Q2 or Q1) to estimate the maximum activation energy for a fully relaxed cluster representing the surface of an Al-depleted acid-etched alkali feldspar. Water molecules were included in the cluster to investigate the influence of explicit solvation on proton-transfer reactions and on the energy associated with hydroxylating the bridging oxygen atom (Obr). Single-point energy calculations were performed with the B3LYP/6-311+G(d,p) method. Proton transfer from the hydronium cation to an Obr requires sufficient energy to suggest that the Si−(OH)−Si species will occur only in trace quantities on a silica surface. Protonation of the Obr lengthens the Si−Obr bond and allows for the formation of a pentacoordinate Si intermediate ([5]Si). The energy required to form this species is the dominant component of the activation energy barrier to hydrolysis. After formation of the pentacoordinate intermediate, hydrolysis occurs via breaking the [5]Si−(OH)−Si linkage with a minimal activation energy barrier. A concerted mechanism involving stretching of the [5]Si−(OH) bond, proton transfer from the Si−(OH2)+ back to form H3O+, and a reversion of [5]Si to tetrahedral coordination was predicted. The activation energy for Q3Si hydrolysis calculated here was found to be less than that reported for Q3Si using a constrained cluster in the literature but significantly greater than the measured activation energies for the hydrolysis of Si−Obr bonds in silicate minerals. These results suggest that the rate-limiting step in silicate dissolution is not the hydrolysis of Q3Si−Obr bonds but rather the breakage of Q2 or Q1Si−Obr bonds." @default.
• W2151422015 created "2016-06-24" @default.
• W2151422015 creator A5024774960 @default.
• W2151422015 creator A5036477452 @default.
• W2151422015 creator A5086763052 @default.
• W2151422015 date "2005-12-07" @default.
• W2151422015 modified "2023-09-27" @default.
• W2151422015 title "Silicate Glass and Mineral Dissolution: Calculated Reaction Paths and Activation Energies for Hydrolysis of a Q³ Si by H₃O⁺ Using Ab Initio Methods" @default.
• W2151422015 cites W149443476 @default.
• W2151422015 cites W1552158845 @default.
• W2151422015 cites W1963618860 @default.
• W2151422015 cites W1964819703 @default.
• W2151422015 cites W1966369280 @default.
• W2151422015 cites W1968019859 @default.
• W2151422015 cites W1969617210 @default.
• W2151422015 cites W1976869857 @default.
• W2151422015 cites W1983345106 @default.
• W2151422015 cites W1985459633 @default.
• W2151422015 cites W1989182463 @default.
• W2151422015 cites W1993209602 @default.
• W2151422015 cites W1997643955 @default.
• W2151422015 cites W1997838782 @default.
• W2151422015 cites W1998670659 @default.
• W2151422015 cites W2001981172 @default.
• W2151422015 cites W2004438690 @default.
• W2151422015 cites W2007766503 @default.
• W2151422015 cites W2011680629 @default.
• W2151422015 cites W2011681264 @default.
• W2151422015 cites W2012119114 @default.
• W2151422015 cites W2012799848 @default.
• W2151422015 cites W2017973009 @default.
• W2151422015 cites W2019280578 @default.
• W2151422015 cites W2022321851 @default.
• W2151422015 cites W2023041325 @default.
• W2151422015 cites W2023271753 @default.
• W2151422015 cites W2028867136 @default.
• W2151422015 cites W2030070423 @default.
• W2151422015 cites W2030107585 @default.
• W2151422015 cites W2030470304 @default.
• W2151422015 cites W2037535080 @default.
• W2151422015 cites W2039919639 @default.
• W2151422015 cites W2043871371 @default.
• W2151422015 cites W2043931953 @default.
• W2151422015 cites W2046491676 @default.
• W2151422015 cites W2048695875 @default.
• W2151422015 cites W2050972165 @default.
• W2151422015 cites W2052072594 @default.
• W2151422015 cites W2054730070 @default.
• W2151422015 cites W2057389989 @default.
• W2151422015 cites W2061097344 @default.
• W2151422015 cites W2061671892 @default.
• W2151422015 cites W2062258860 @default.
• W2151422015 cites W2062495931 @default.
• W2151422015 cites W2063918557 @default.
• W2151422015 cites W2067638930 @default.
• W2151422015 cites W2068432568 @default.
• W2151422015 cites W2069773493 @default.
• W2151422015 cites W2075541266 @default.
• W2151422015 cites W2077664513 @default.
• W2151422015 cites W2077948890 @default.
• W2151422015 cites W2079473982 @default.
• W2151422015 cites W2080013681 @default.
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• W2151422015 cites W2106055638 @default.
• W2151422015 cites W2116960787 @default.
• W2151422015 cites W2129579634 @default.
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• W2151422015 doi "https://doi.org/10.1021/jp044360a" @default.
• W2151422015 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16392856" @default.
• W2151422015 hasPublicationYear "2005" @default.
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