The hydrodeoxygenation of guaiacol is modelled {over|more than} a ({100|one hundred}) β-Mo2C surface {using|utilizing|making use of|employing|working with|applying} density functional theory and microkinetic simulations. The thermochemistry {of the|from the|in the|on the|with the|of your} {process|procedure|method|approach|course of action} shows that the demethoxylation {of the|from the|in the|on the|with the|of your} guaiacol, to {form|type|kind} phenol, {will be|will probably be|will likely be|is going to be|might be|are going to be} the initial {steps|actions|measures|methods}, {with a|having a|using a} reaction {energy|power} of 29 kJ/mol (i.e. endothermic) {and a|along with a|as well as a|plus a|and also a|in addition to a} highest activation barrier of 112 kJ/mol. Subsequently, the dehydroxylation {of the|from the|in the|on the|with the|of your} phenol, which {has a|features a|includes a} rate-determining activation barrier of 145 kJ/mol, will {lead to|result in|bring about|cause} the formation of benzene, with an {overall|general|all round} reaction {energy|power} for conversion from guaiacol of -91 kJ/mol (i.e. exothermic). 821785-75-5 Formula Ir[dF(F)ppy]2(dtbbpy)PF6 supplier PMID:24732841
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