B₈₀ Fullerene: A Promising Metal-Free Photocatalyst for Efficient Conversion of CO₂ to HCOOH

Abstract

Developing photocatalysts with high efficiency and selectivity for CO 2 reduction is essential in the sight of both energy and environment. Through comprehensive density functional theory calculations, we have found that B 80 fullerene can be used as an excellent metal-free photocatalyst for reducing CO 2 to value-added chemicals in this report. Our results reveal that electron-deficient boron fullerene can effectively activate CO 2 (Lewis acid) through Lewis acid−base interactions on the three basic sites of B 80 (B 80 is an amphoteric molecule). The charge density difference analysis indicates that there are significant charge transfers between CO 2 and B 80 fullerene on the adsorption sites, which are responsible for the activations of CO 2 . On the basis of calculating the adsorption energies of the possible products (CO, HCOOH, CH 2 O, CH 3 OH, and CH 4 ) on B 80 fullerene and the possible reaction pathways producing these products, the B 80 fullerene shows high efficiency and selectivity for producing HCOOH. The minimum |U lim | (0.18 V) of the reaction pathway to produce HCOOH and weaker binding of HCOOH on B 80 fullerene (the adsorption energy is −0.51 eV) than the counterparts of CO 2 both indicate that the formation and release of HCOOH from the B 80 fullerene surface is feasible. In all, our work provides useful information for searching for an excellent metal-free photocatalyst for CO 2 reduction.

Inside‐and‐Out Semiconductor Engineering for CO2 Photoreduction: From Recent Advances to New Trends

“…The conversions of CO 2 into valuable products, such as CH 4 , [ 43–50 ] CH 3 OH, [ 51–55 ] or HCOOH, [ 56–61 ] have been reported, but the yield and selectivity of these products still need to be improved. [ 62 ] As the most common product in gas system, CO formation just requires two protons and two electrons, whereas CH 4 formation needs eight protons and electrons and prefers to be produced on noble metal cocatalysts.…”

CO2 Capture, Separation and Reduction on Boron‐Doped MoS2, MoSe2 and Heterostructures with Different Doping Densities: A Theoretical Study

“…Generally speaking, CO 2 prefers to obtain electrons rather than offer electrons, therefore, adsorbents that tend to donate electrons are likely to capture CO 2 through the mechanism of electron transfer. [22,[61][62][63][64] As for the boron-atomic charge analysis of monolayer is displayed in the Table S3 in the Supporting Information. It's also confirmed that monolayers with double doped boron prefer to donate electrons compared with single doped boron.…”

Catalytic Effect of Ti or Pt in a Hexagonal Boron Nitride Surface for Capturing CO2

“…The Li atom acts as a catalyst in this case [6]. The capabilities to absorb CO 2 increase with changes in the charge state of pristine hBN sheets, BN nanotubes, and BN fullerenes [7,8]; besides, investigations on different hBN nanomaterials like foams and porous BN (hpBN) explored their CO 2 absorption capabilities as well [9,10].…”