279
Fig. 3 Reactant, product, and transition structures for cyclohexanone hydrogenation to cyclohexanol on Pd (111) and Pd (100) surface [47]
OH
OH
OH
OH
OH
OH
+ 2H
+ 2H
+ 2H
– H 2 O
– H 2 O
OH
HO
HO
a)
b)
HO
HO
HO
HO
O
O
O
O
O
O
O
HO
H
H
H +
O
O
+
+
+
+
+
+
–
OH
+
–
2
3
1
4
5
H +
Fig. 4 DFT suggested routes for the (a) RO of cyclic ethers to produce terminal alcohols [53] and
(b) HDO of 5-HMF to 2,5-DMF [54]
Understanding Biomass Chemistry Using Multiscale Molecular Modeling Approach
Fig. 3 Reactant, product, and transition structures for cyclohexanone hydrogenation to cyclohexanol on Pd (111) and Pd (100) surface [47]
OH
OH
OH
OH
OH
OH
+ 2H
+ 2H
+ 2H
– H 2 O
– H 2 O
OH
HO
HO
a)
b)
HO
HO
HO
HO
O
O
O
O
O
O
O
HO
H
H
H +
O
O
+
+
+
+
+
+
–
OH
+
–
2
3
1
4
5
H +
Fig. 4 DFT suggested routes for the (a) RO of cyclic ethers to produce terminal alcohols [53] and
(b) HDO of 5-HMF to 2,5-DMF [54]
Understanding Biomass Chemistry Using Multiscale Molecular Modeling Approach