ChemElectroChem,
Journal Year:
2024,
Volume and Issue:
11(13)
Published: April 11, 2024
Abstract
Electrocatalytic
hydrogen
evolution
reaction
(HER)
is
a
promising
strategy
to
solve
and
mitigate
the
coming
energy
shortage
global
environmental
pollution.
Searching
for
efficient
electrocatalysts
HER
remains
challenging
through
traditional
trial‐and‐error
methods
from
numerous
potential
material
candidates.
Theoretical
high
throughput
calculation
assisted
by
machine
learning
possible
method
screen
excellent
effectively.
This
will
pave
way
high‐efficiency
low‐price
electrocatalyst
findings.
In
this
review,
we
comprehensively
introduce
workflow
standard
models
reduction
reactions.
mainly
illustrates
how
used
in
catalyst
filtration
descriptor
exploration.
Subsequently,
several
applications,
including
surface
electrocatalysts,
two‐dimensional
(2D)
single/dual
atom
using
electrocatalytic
HER,
are
highlighted
introduced.
Finally,
corresponding
challenge
perspective
reactions
concluded.
We
hope
critical
review
can
provide
comprehensive
understanding
of
design
guide
future
theoretical
experimental
investigation
Journal of Chemical Theory and Computation,
Journal Year:
2024,
Volume and Issue:
20(22), P. 9770 - 9786
Published: Nov. 7, 2024
Density
functional
theory
(DFT)
is
one
of
the
most
widely
used
methods
in
field
computational
materials
and
has
become
an
important
research
method
for
photocatalytic
heterojunctions.
Based
on
progress
DFT
heterojunctions,
this
review
introduces
three
kinds
heterojunction
modeling
detail
as
well
problems
encountered
construction
process
solutions.
It
provides
a
comprehensive
calculation
parameters
related
to
Comparison,
analysis,
discussion
were
conducted
some
selections
results
based
experimental
data.
Finally,
limitations
shortcomings
heterojunctions
are
pointed
out.
This
will
provide
valuable
guidance
analysis
performance
help
promote
wider
application
photocatalysis.
