Effect of water on hydrogenation of 1,3-butadiene over Au (1Â 1Â 1): A joint theoretical and experimental study

- The most favored adsorption mode of each reactant on Au (1 1 1) has been determined.
- Au (1 1 1) with dissociated hydrogen atoms reduced the energy barrier of 1,3-butadiene hydrogenation.
- Water has negative impact on the adsorption step of 1,3-butadiene hydrogenation on Au (1 1 1).
- Water has negligible impact on the reaction step of 1,3-butadiene hydrogenation on Au (1 1 1).
- 1,3-butadiene hydrogenation on Au/γ-Al2O3 was inhibited with trace amount of water introduced.