Presently, efforts are being made globally to partially control increasing
CO2
emissions by
either
converting it into valuable carbon-based fuels/chemicals or by storing it in stabilized
media. To
achieve a meaningful impact on both the environment and the economy, it is imperative to
utilize
CO2 rather than merely storing it. This involves unlocking its potential and
catalyzing
profitable
industrial applications. Various catalysts have been explored for CO2
activation
and
reduction,
including different metal oxides, pure metals and alloys, organometallics, single-atom
catalysts,
non-metals, and nano-metals.
Studies have shown that metals such as Cd, Sn, In, Pd, and Bi facilitate the formation
of
formic
acid from CO2, while Ti, Zn, and Au efficiently convert CO2 into
CO.
These investigations
reveal
that the interaction between CO2 and metal surfaces can occur through either
strong or weak
binding modes. Strong interactions, leading to metal–carbon (M–C) overbonding, may
poison
the
catalyst surface, rendering active sites inaccessible for further CO2
reduction.
On the
other hand,
weak bonding between CO2 and a metal surface may hinder the dissociation of
the
CO2 C–O
bond,
favouring desorption over bond scission and impeding the formation of desired products.
Considering the substantial C–O bond enthalpy in the CO2 molecule (803
kJ·mol–1
), the activation
of CO2 proves to be a viable approach to lower reaction conditions and energy
demands.
Therefore,
a comprehensive activation analysis is crucial when designing novel catalysts, employing
rational
approaches to uncover the factors governing both activity and selectivity during
reactive
processes.
Integrating state-of-the-art quantum mechanical screening methods with cutting-edge
artificial
intelligence strategies represents a pivotal, potentially groundbreaking scientific
endeavor. This
synergy has the power to unveil novel frontiers in catalyst discovery. In this context,
the
authors
employ this innovative approach to identify crucial descriptors for the activation of
CO2 on
twodimensional transition
metal (TM) carbides/nitrides (MXenes).
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