Catalytic reduction of carbon dioxide over two-dimensional boron monolayer

doi:10.1016/j.jmst.2021.08.082

Abstract

Abstract:

Carbon dioxide reduction (CRR) is an attractive strategy for alleviating global warming and producing valuable fuels. In this work, we study the catalytic conversion of CO₂ to C₁-C₃ products on boron nanosheet in the presence of compressive strain by using density functional theory. Thermodynamic and microkinetic models are applied to demonstrate the favorable products, critical steps, and hydrogenation mechanisms. As demonstrated, the strain can turn metallic two-dimensional boron nanosheet to semiconductor, not only making boron sheets possess photo(electro)catalytic activity, but also improving energy efficiency and selectivity performance against hydrogen evolution reaction. By introducing the aqueous electrolytes, the hydrated alkali cations not only effect on the CO₂ concentration, but also produce a bigger surface charge density and stronger interfacial electric filed. Especially, the selectivity of C₂₊ products is enhanced with the increase of alkali cations size by decreasing the kinetic barrier for CO dimerization and stabilizing the intermediates. The results highlight the significance of metal-free catalysts for CRR by the photoelectrochemical method and provide novel avenues for the development of new solar-energy utilization catalysts.

Key words: Carbon dioxide reduction, Metal-free, Boron nanosheet, Density functional theory, Strain engineering, Alkali cation

Chuangwei Liu, Tianyi Wang, Derek Hao, Qinye Li, Song Li, Chenghua Sun. Catalytic reduction of carbon dioxide over two-dimensional boron monolayer[J]. J. Mater. Sci. Technol., 2022, 110: 96-102.

Figures/Tables 6

Fig. 1. (a) Plot of electron localization function for pristine α-sheet (0%). Calculated electronic band structures of α-sheet using hybrid Heyd-Scuseria-Ernzerhof functional under the compressive strain of 0% (b), 2% (c), 3% (d), 4% (e) and 5% (f), respectively. The Fermi energy is set as zero.

Fig. 2. (a) Energies of potential poisoning species, and (b) ΔGmaxmethanol and ΔGmaxHER as a function of compressive strain on the CN-6 site of α-sheet. Free energy profile for the reduction of CO2 to methanol on the CN-6 site under 0% (c), and 4% (d) compressive strains.

Fig. 4. Kinetic volcano of CRR with descriptors of CO binding energy and H-CO* transition state energy at -0.35.

Fig. 5. (a) Calculated optical adsorption spectra of alpha boron nanosheet with 4% (black) and 5% (red) compressive strain. (b) Fluctuation of temperature and energy versus the time (10 ps) for boron nanosheet (For interpretation of the references to color in this figure legend, the reader is referred to the web version of this article).

Fig. 3. (a) Kinetic barriers for CO dimerization on the α-sheet with different compressive strain. (b) DFT calculated reaction barrier and geometries (initial, transition and final states) for C1-C2 coupling on the pristine α-sheet (0%). Free energy profile for the reduction of OCCO* to ethanol on the CN-6 site under 0% (c) and 4% (d) compressive strain. Red, black, and pink represent O, C and B, respectively (For interpretation of the references to color in this figure legend, the reader is referred to the web version of this article).

Fig. 6. (a) Energy digram for CO dimerization on the α-sheet-Ag (111) with water layers, Li, Na and K cations electrolytes, respectively. (b) the maximum Gibbs free energy (ΔGmaxC2RR) for C2RR on above four models. (c) Free energy profile for the reduction of OCCO* to ethanol on boron-Ag electrodes using Na cation electrolyte. (d) Electron density difference plots for above four models with two adsorbed CO*. Yellow contours mean charge accumulations, and blue areas display charge loses. Red, black, yellow, gray, and pink represent O, C, H, Ag, and B, respectively (For interpretation of the references to color in this figure legend, the reader is referred to the web version of this article).

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