Electrocatalytic oxidation of glycerol (EOG) {is an|is definitely an} {attractive|appealing|desirable|eye-catching} {approach|method|strategy} to convert surplus glycerol to value-added {products|goods|items|merchandise|solutions}. Experiments have shown that EOG activity and selectivity {depend on|rely on} the electrocatalyst, {but also|but additionally|but in addition} {on the|around the} electrode {potential|possible|prospective}, the pH, {and the|and also the|as well as the|along with the|plus the} electrolyte. For broadly employed gold (Au) electrocatalysts, experiments have demonstrated {high|higher} EOG activity {under|below|beneath} alkaline {conditions|circumstances|situations} with glyceric acid as a {primary|main|major|principal|key} {product|item|solution}, whereas {under|below|beneath} acidic and neutral {conditions|circumstances|situations} Au is {almost|nearly|virtually|practically|just about|pretty much} inactive {producing|creating|generating|making} only {small|little|tiny|modest|smaller|compact} amounts of dihydroxyacetone. {In the|Within the|Inside the} present computational {work|function|perform|operate}, {we have|we’ve|we’ve got} performed an {extensive|in depth|substantial|comprehensive} mechanistic study {to understand|to know} the pH- and potential- dependency of Au-catalyzed EOG. Our {results|outcomes|final results|benefits} show that activity and selectivity are controlled by the presence of surface-bound hydroxyl groups. {Under|Below|Beneath} alkaline {conditions|circumstances|situations} and close {to the|towards the|for the} experimental onset {potential|possible|prospective}, modest OH coverage is preferred accord- ing to our {constant|continuous|continual} {potential|possible|prospective} calculations. This indicates that {both|each} Au(OH){ads|advertisements} and Au {can be|may be|could be|might be|is often|is usually} active {sites|websites|web sites|internet sites|web-sites|web pages} and they cooperatively facilitate the thermodynamically and kinetically feasible formation of glyceric acid {thus|therefore|hence|as a result} explaining the experimentally observed {high|higher} activity and selectivity. {Under|Below|Beneath} acidic {conditions|circumstances|situations}, hydroxide coverage is negligi- ble {and the|and also the|as well as the|along with the|plus the} dihydroxyacetone emerges {as the|because the} favored {product|item|solution}. Calculations predict slow reaction kinetics, {however|nevertheless|nonetheless|even so|on the other hand|having said that}, which explains the low activity and selectivity towards dihydroxyacetone reported in experiments. {Overall|General|All round}, our findings highlight that com- putational {studies|research} {should|ought to|must|need to|really should|should really} explicitly account for pH and coverage effects {under|below|beneath} alkaline {conditions|circumstances|situations} for electrocatalytic oxidation reactions to reliably predict electrocatalytic behaviour. Methyl (S)-3-bromo-2-methylpropanoate Chemscene 1019111-84-2 Price PMID:23618405
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