The Properties of Narrow Bandgap β-CuFeO2 Ferroelectric Photocatalysts and Surface Oxygen Evolution Reaction Characteristics

doi:10.19894/j.issn.1000-0518.240031

Chinese Journal of Applied Chemistry ›› 2024, Vol. 41 ›› Issue (7): 1010-1023.DOI: 10.19894/j.issn.1000-0518.240031

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The Properties of Narrow Bandgap β-CuFeO₂ Ferroelectric Photocatalysts and Surface Oxygen Evolution Reaction Characteristics

Dong-Hao LYU¹^,², Lan-Lan XU¹, Xiao-Juan LIU¹^,²()

^1.State Key Laboratory of Rare Earth Resources Utilization，Changchun Institute of Applied Chemistry，Chinese Academy of Sciences，Changchun 130022，China
^2.University of Science and Technology of China，Hefei 230026，China

Received:2024-01-30 Accepted:2024-05-07 Published:2024-07-01 Online:2024-08-03
Contact: Xiao-Juan LIU
About author:lxjuan@ciac.ac.cn
Supported by:
the National Natural Science Foundation of China(U2130114);the Natural Science Foundation of Jilin Province(YDZJ202201ZYS378)

Abstract

Abstract:

Delafossite CuFeO₂ is widely used in the field of photocatalysis due to its narrow band gap and easy availability， while the photogenerated carriers are easy to compound due to its centrosymmetric layered structure， limiting its photocatalytic effect. In view of this， this paper focuses on another configuration of CuFeO₂， namely β-CuFeO₂， which is an intrinsic ferroelectric semiconductor with phase stability， narrow band gap， and strong polarization. We construct the ［011］ surface with alternating arrangement of photogenerated electron and hole generation sites， which promotes charges separation under the action of ferroelectric built-in electric field to enhance the photocatalytic performance. Based on first-principles calculations， this study identified β-CuFeO₂ as a direct bandgap semiconductor with thermodynamic stability， a C-type antiferromagnetism in the magnetic ground state， and the bandgap size of 1.37 eV， with a theoretical ferroelectric polarization intensity of 83.46 μC/cm²， which is a good photocatalyst carrier. Further， using the surface oxygen precipitation reaction （OER） as a model， unpolarized direction surfaces ［100］，［010］ and polarized direction surfaces ［001］，［011］ were constructed to investigate the effect of ferroelectric polarization on the OER. The results show that the surface Valance Band Maximum （VBM） redox potential of β-CuFeO₂ is mostly more than the water oxidation potential （1.23 eV） and the polarized surface is easier to form. In addition， the ［011］ surface with fully exposed Cu-O atoms and alternating layers of Cu， Fe atoms in the polarization direction is the most susceptible to adsorption of water molecules and has the optimal OER catalytic activity. The electronic structure analysis of the rate-determining step for the OER on the ［011］ surface reveals that there are two electron pockets on the ^*O intermediate， and one electron pocket is consumed after the reaction to produce ^*OOH. This is the intrinsic mechanism of the OER rate-determining step on the polarization direction ［011］ surface. β?-CuFeO₂ ferroelectric semiconductor was constructed in this work and its basic properties were calculated by theoretical simulations， and different directions of surfaces were constructed to study the effect of ferroelectric polarization on the photocatalytic OER activity， which will provide a new perspective for the design of ferroelectric photocatalysts.

Key words: β?-CuFeO₂, First-principles calculation, DFT, Photocatalysts, Oxygen evolution reaction, Ferroelectric polarization

CLC Number:

O647

Dong-Hao LYU, Lan-Lan XU, Xiao-Juan LIU. The Properties of Narrow Bandgap β-CuFeO₂ Ferroelectric Photocatalysts and Surface Oxygen Evolution Reaction Characteristics[J]. Chinese Journal of Applied Chemistry, 2024, 41(7): 1010-1023.

Figures/Tables 16

Fig.1 （A） Schematic structure construction of β-CuFeO2 bulk phase and （B） β-CuFeO2 bulk phase phonon spectrum calculation

Fig.2 （A） The relationship between phase migration and polarization intensity of β-CuFeO2 and （B） the relationship between polarization and energy of β-CuFeO2

Fig.3 （A） Energy band structure of the bulk phase β-CuFeO2 and （B） total density of states of β-CuFeO2 and the partial wave state densityof each element

Table 1 Band gap and band edge position under different U values of β-CuFeO2

Method		Gap/eV	VBM/eV	CBM/eV
Hse06		1.37	-0.242	1.125
GGA+U	U_Fe=5 eV， U_Cu=8 eV	0.76	-0.235	0.521
	U_Fe=6 eV， U_Cu=8 eV	0.89	-0.247	0.639
	U_Fe=7 eV， U_Cu=8 eV	0.92	-0.247	0.668
	U_Fe=8 eV， U_Cu=8 eV	0.91	-0.238	0.671
	U_Fe=9 eV， U_Cu=8 eV	0.90	-0.223	0.675
	U_Fe=7 eV， U_Cu=6 eV	0.76	-0.238	0.517
	U_Fe=7 eV， U_Cu=7 eV	0.83	-0.221	0.614
	U_Fe=7 eV， U_Cu=9 eV	1.00	-0.226	0.773

Fig. 4 Different magnetic configurations of β-CuFeO2

Table 2 Structural parameters， energies， and magnetic moments in different magnetic configurations

Magnetic structure	Lattice parameters/?	Energy/eV	Mean magnetic moment （Fe）/μB
FM	a=5.376， b=6.245， c=5.384	-107.446	3.74
A_AFM	a=5.375， b=6.189， c=5.394	-108.426	3.54
C_AFM	a=5.353， b=6.164， c=5.380	-109.375	3.40

Fig.5 The schematic diagrams of the a-direction of the β-CuFeO2 surfaces of ［100］，［010］，［001］ and ［011］ based on DFT optimized slab structures.

Table 3 Surface energy of differently oriented surfaces of β-CuFeO2 and the Cu， Fe atomic coordination number of the surface without structural optimization

Surfaces	$E c l e a v u n r e l a x$ /（J·m^-2）	$E r e l a x$ /（J·m^-2）	$E c l e a v r e l a x$ /（J·m^-2）	Coordination （unrelax）
Surfaces	$E c l e a v u n r e l a x$ /（J·m^-2）	$E r e l a x$ /（J·m^-2）	$E c l e a v r e l a x$ /（J·m^-2）	Cu	Fe
［100］	5.19	-1.24	3.95	2	2
［010］	4.89	-1.52	3.37	3	3
［001］	4.92	-2.71	2.20	3	3
［011］-2layerCu	3.84	-0.94	2.90	3，2	4
［011］-1layerCu	3.84	-0.86	2.97	2	3

Table 3 Surface energy of differently oriented surfaces of β-CuFeO2 and the Cu， Fe atomic coordination number of the surface without structural optimization

Surfaces	$E c l e a v u n r e l a x$ /（J·m^-2）	$E r e l a x$ /（J·m^-2）	$E c l e a v r e l a x$ /（J·m^-2）	Coordination （unrelax）
Surfaces	$E c l e a v u n r e l a x$ /（J·m^-2）	$E r e l a x$ /（J·m^-2）	$E c l e a v r e l a x$ /（J·m^-2）	Cu	Fe
［100］	5.19	-1.24	3.95	2	2
［010］	4.89	-1.52	3.37	3	3
［001］	4.92	-2.71	2.20	3	3
［011］-2layerCu	3.84	-0.94	2.90	3，2	4
［011］-1layerCu	3.84	-0.86	2.97	2	3

Table 4 Relaxation displacements of surface atoms on differently oriented surfaces of β-CuFeO2

Surface	Coordination	$Δ$ $z$ /?	Surface	Coordination	$Δ$ $z$ /?
［100］	4Fe_2c->4c	0.722	［010］	4Fe_3c->3c	-0.032
	4Cu_2c->2c	0.112		2Cu_3c->2c	-0.381
	4O_2c->2c	-0.126 8		2Cu_3c->3c	0.215
	4O_2c->3c	-0.192		8O_3c->3c	-0.314
［001］	8Fe_3c->3c	0.005		8Cu_2c->2c	0.469
	8Cu_3c->3c	0.316	［011］-2layerCu	8O_4c->4c	-0.221
	8O_4c->4c	-0.264		8O_3c->3c	-0.550
	8O_4c->3c	-1.219		8Cu_2c->2c	0.555
			［011］-1layerCu	8O_4c->4c	-1.300
				8O_3c->3c	-0.517

Table 4 Relaxation displacements of surface atoms on differently oriented surfaces of β-CuFeO2

Surface	Coordination	$Δ$ $z$ /?	Surface	Coordination	$Δ$ $z$ /?
［100］	4Fe_2c->4c	0.722	［010］	4Fe_3c->3c	-0.032
	4Cu_2c->2c	0.112		2Cu_3c->2c	-0.381
	4O_2c->2c	-0.126 8		2Cu_3c->3c	0.215
	4O_2c->3c	-0.192		8O_3c->3c	-0.314
［001］	8Fe_3c->3c	0.005		8Cu_2c->2c	0.469
	8Cu_3c->3c	0.316	［011］-2layerCu	8O_4c->4c	-0.221
	8O_4c->4c	-0.264		8O_3c->3c	-0.550
	8O_4c->3c	-1.219		8Cu_2c->2c	0.555
			［011］-1layerCu	8O_4c->4c	-1.300
				8O_3c->3c	-0.517

Fig.6 The surface atomic density of state in ［100］，［010］，［001］ and ［011］ oriented surfaces

Fig.7 （A， B， C， D） Vacuum level of the ［100］，［010］，［001］ and ［011］ β-CuFeO2 surfaces

Fig.8 （A） The water adsorption energy on the ［100］，［010］，［001］ and ［011］ oriented surfaces；（B） Diagram of adsorption of surface water

Table 5 Relaxation displacements of surface atoms on differently oriented surfaces of β-CuFeO2

Surface	l_Cu—O/?	$Δ$ Z_Cu/?	l_H—O/?	$l O — H 1$ /?	$l O — H 2$ /?	θ/（°）
［100］	1.891	0.974	1.755	1.004	1.016	99.589
［010］	2.063	-0.039	1.834	0.997	0.992	104.666
［001］	2.340	0.182	1.906	0.973	0.988	107.153
［011］	1.902	1.079	1.504	0.973	1.047	109.004

Table 5 Relaxation displacements of surface atoms on differently oriented surfaces of β-CuFeO2

Surface	l_Cu—O/?	$Δ$ Z_Cu/?	l_H—O/?	$l O — H 1$ /?	$l O — H 2$ /?	θ/（°）
［100］	1.891	0.974	1.755	1.004	1.016	99.589
［010］	2.063	-0.039	1.834	0.997	0.992	104.666
［001］	2.340	0.182	1.906	0.973	0.988	107.153
［011］	1.902	1.079	1.504	0.973	1.047	109.004

Fig.9 Free energy level diagrams of OER performed on the ［100］，［010］，［001］ and ［011］ surfaces

Fig.10 Side view *OH， *O， *OOH intermediates of of the four differently oriented surface

Fig.11 （A） Density of states of the rate-determining step for OER and （B） partial wave state density for the reaction site of Cu3d

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The Properties of Narrow Bandgap β-CuFeO₂ Ferroelectric Photocatalysts and Surface Oxygen Evolution Reaction Characteristics

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