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Liu et al. J Mater Inf 2024;4:33 https://dx.doi.org/10.20517/jmi.2024.48 Page 11 of 33

Table 3. Photocatalyst design based on first-principles calculation
Photocatalyst Software/Package Property Ref.
Ag- and Cu-based VASP: GGA+U, PAW Band structure, DOS, work functions, absorption [74]
delafossite ABO 2 coefficient
SWCNTs/g-C N VASP: PAW/PBE, DFT-D2, HSE06, TDHF Band gap, charge transfer, light absorption, Gibbs [76]
3 4
nanocomposites free energy
LDHs/Ti C O VASP: PAW, GGA, PBE Adsorption activation, Gibbs free energy [78]
3 2 2
g-C N 4 Gaussian 16 package Band structure, HOMO, LUMO, electrostatic [79]
3
potential, DOS
GeC monolayer Quantum ESPRESSO: PBE, DFT-D2 Band gap, optical absorption [80]
Non-metal doped MoSe 2 VASP: PAW, PBE Band structure, formation energy, redox potential [81]
N-doped ZnO DFT+Dmol3 Band gap, local density state [82]
Nb-doped LiSbO 3 VASP: SCAN, PAW, MBJ Bandgap, elastic modulus, ferroelectric properties [83]
Pt-C/N/P/S-ZrO Materials Studio: CASTEP, GGA, PBE, OTFG, Band structure, HER, free energy, work function, [84]
2
Tkatchenchen-Scheffler, HSE06 DOS, light absorption
M@2DPI VASP: PAW, PBE, DFT-D3, HSE06 Band structure, CO RR, HER [85]
2
Pt-non-metal-doped WS 2 VASP: PAW, PBE, DFT-D3, HSE06 Band structure, Gibbs free energy, CO RR [86]
2
Mo-SnO Materials Studio: CASTEP, GGA, PBE Band structure, DOS, absorption coefficient [87]
2
Co-doped g-C N 4 VASP: PAW, PBE, GGA Band structure, charge density difference, optical [88]
3
absorption
SiC/WS 2 Materials Studio: meta-GGA SCAN, CASTEP, Band structure, effective mass, optical property [89]
HSE06
C N/MoS VASP: PAW, PBE, GGA, DFT-D2 Band structure, charge density difference, optical [90]
4 2
absorption, electrostatic potential
DOS: Density of states; VASP: Vienna Ab initio Simulation Package; GGA: generalized gradient approximation; PAW: projector augmented wave;
PBE: Perdew-Burke-Ernzerh; DFT: density functional theory; MBJ: modified Becke Johnson; HSE06: Heyd-Scuseria-Ernzerhof 06 functional; OTFG:
on-the-fly generated; CASTEP: cambridge sequential total energy package; TDHF: time-dependent Hartree-Fock; SWCNTs: single-walled carbon
nanotubes; LDHs: layered double hydroxide; CO2RR: CO2 reduction reaction; HER: hydrogen evolution reaction; HOMO: highest occupied
molecular orbital; LUMO: lowest unoccupied molecular orbital.

Figure 4. Typical works of photocatalyst design by first-principle calculations. (A) LDHs/Ti C O designed by DFT calculation for
2
2
3
photocatalytic reduction of CO to C organics [78] . Copyright 2022, Elsevier; (B) DFT predirected design of donor-acceptor structured g-
2
2
C N for efficient photocatalytic tetracycline abatement [79] . Copyright 2023, Wiley. DFT: Density functional theory; TDOS: total density
4
3
of states; HOMO: highest occupied molecular orbital; LUMO: lowest unoccupied molecular orbital; PDOS: partial density of states;
LDHs: layered double hydroxide.
process in photocatalyst design typically starts with the creation of a comprehensive library of candidate
materials, generated through either computational predictions or experimental synthesis. These candidates