Supporting information
Fig. S1. Atom types and schematic structure diagram
Table S1 Lennard-Jones parameters, point charge and atomic masses
Atom type*
Element
σ(nm)
ε(kJ/mol)
Si
silicon
0
0
bO
oxygen
0.2708
1.5381
OH
oxygen
0.3
1.5797
nbO
oxygen
0.3
0.71128
H
hydrogen
0
0
OD
oxygen
0.296
0.71128
S
sulfur
0.355
1.046
OH_S
oxygen
0.312
0.71128
H_S
hydrogen
0
0
O_W
oxygen
0.31506
0.6364
H_W
hydrogen
0
0
* atom type assigned according to Fig. S1
** calculate to equilibrate the total charge to zero
q(e)
1.2805
-0.6405
-0.5261
-0.645
**
-0.3645
0.909
-0.546
0.473
-0.834
0.417
For bulk amorphous silica structure, we calculated the density and radial density functions of Si, O as shown in Fig.
S2.
Fig. S2. RDF of different atoms in bulk amorphous silica
Fig. S3 shows the route to construct model structure. Blue surface in (c) is the accessible surface by nitrogen. Blue
balls in (d) are the sulfonate sites.
a
b
c
d
Fig. 13 model structure construction route. (a)supercell of high-crystoballite; (b) amorphous bulk silica; (c)
mesoporous silica; (d) sulfonate modified mesoporous silica. (red balls: oxygen; yellow balls: silicon; white balls:
hydrogen; blue balls: sulfur)