Abstract
Zr-doped icosahedral Cu nanoparticle (NP) with 54 Cu atoms and one Zr
atom is studied by Density functional theory (DFT) calculation for
CO2 reduction to CHO which is intermediate converting
into methanol. A Cu atom being at the vertex (′v′) and edge (′e′) site
of Cu NP’s surface is respectively substituted by a Zr atom, and this
doping of Zr atom makes Cu NP becoming one of the potential catalysts
for CO2 reduction to methanol. Especially,
Cu54Zre NP shows it’s superior activity
and selectivity for CO2 reduction to CHO, where Zr atom
stays at ′e′ site. This can be well confirmed not only from it’s
adsorption behavior for several important intermediates, but also from
the lowered reaction barrier of CO2 converting into CHO.
Moreover, Cu54Zrv NP also shows it’s
relatively good performance in CO2 converting into CHO,
where Zr atom is doped at ′v′ site, if compared with pure Cu NP and even
bulk Cu with Zr doping. That is to say, the introduction of Zr atom can
effectively improve the catalytic properties of Cu NPs for
CO2 reduction to methanol, and the fact of Zr atom
doping site and it’s relation with catalytic property, to some extent
provides the guidance in designing catalysts that capture and convert
CO2 to fuels or chemicals.