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density%20functional%20theory
density%20functional%20theory
https://triplydb.com/EltonPan/MatKGtest/density%20functional%20theory
anode
catalyst
catalysts
cathode
electrode
electrolyte
_APL_CMT_
Al
CO
CO2
Co
Cu
Fe
H
H2
Li
Mn
N
Ni
O
O2
OH
Pt
Si
Ti
TiO2
carbon
graphene
hydrogen
lithium
nitrogen
oxygen
perovskite
zeolite
_CHM_CMT_
b3lyp
dft
generalized%20gradient%20approximation
gga
x-ray%20diffraction
_CMT_CMT_
bulk
clusters
doped
interface
monolayer
nanoparticles
nanotubes
surface
surfaces
cluster
_DSC_CMT_
-
activity
band%20gap
catalytic%20activity
density%20of%20states
electronic
electronic%20properties
electronic%20structure
metal
metallic
optical%20properties
stability
structural
structure
structures
electronic%20structures
_PRO_CMT_
doping
_SMT_CMT_
b
hexagonal
perovskite
_SPL_CMT_
density%20functional%20theory
https://triplydb.com/EltonPan/MatKGtest/density%20functional%20theory
_CMT_APL_
anode
catalyst
electrode
electrolyte
_CMT_CHM_
Al
Cl
Co
Cu
Fe
H
Li
N
O
Pt
Show more
_CMT_CMT_
b3lyp
dft
first%20-%20principles%20calculations
generalized%20gradient%20approximation
nmr
raman
x-ray%20diffraction
x-ray%20photoelectron%20spectroscopy
_CMT_DSC_
bulk
clusters
crystal
doped
films
interface
layer
nanoparticles
nanotubes
surface
_CMT_PRO_
-
activation%20energy
activity
adsorption%20energy
band%20gap
binding%20energy
capacity
charge%20transfer
composition
defects
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_CMT_SPL_
b
hexagonal
perovskite