The Effect of Carbon Monoxide Co-Adsorption on Ni-Catalysed Water Dissociation
作者： Abas Mohsenzadeh , Anders Borjesson , Jeng-Han Wang , Tobias Richards , Kim Bolton
关键词: Dissociation (chemistry) 、 Photochemistry 、 Nickel 、 Water-gas shift reaction 、 Exothermic reaction 、 Molecule 、 Adsorption 、 Stereochemistry 、 Chemistry 、 Carbon monoxide 、 Self-ionization of water
摘要: The effect of carbon monoxide (CO) co-adsorption on the dissociation water Ni(111) surface has been studied using density functional theory. structures adsorbed molecule and transition state are changed by presence CO molecule. O–H bond that is closest to lengthened compared structure in absence CO, breaking a larger imaginary frequency CO. In addition, distances between Ni H2O reactant OH H products decrease changes vibrational frequencies lead reaction energy 0.17 eV less exothermic an activation barrier 0.12 At 463 K rate constant order magnitude smaller This reveals far fewer molecules will dissociate under conditions typical for water-gas-shift reaction.
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