A DFT study of methanol dehydrogenation on the PdIn(110) surface.
Methanol decomposition to CO and H(2) on PdIn(110) has been studied by following the sequential dehydrogenation steps from CH(3)OH → CH(3)O → CH(2)O → CHO → CO using density functional theory slab calculations. The first three of the four elementary steps are strongly endothermic. The last step, i.e., CHO → CO + H, is almost thermal neutral. We also examined the effect of considering van der Waals interaction on the reaction energy and activation barrier of each elementary step by using the optB88-vdW and optB86b-vdW functionals. Our results show that both overall reaction energy and activation barrier were reduced by including van der Waals interactions but the qualitative picture remains unchanged.
School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China.
Jingyun
J
Ye
Changjun
C
Liu
Qingfeng
Q
Ge