The effects of Fe, Co and Ni doping in CuAl2O4 spinel surface and bulk: A DFT study

Li, Li; Gan, Yu-Meng; Lu, Zhang‐Hui; XiaohuYu,; Qing, Shaojun; Gao, Zhixian; Zhang, Rongbin; Feng, Gang

doi:10.1016/j.apsusc.2020.146478

Cited by 39 publications

(23 citation statements)

References 46 publications

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“…40,45,51 Mixed metal oxides are the next category of the catalysts which appears promising for various applications including SO 3 decomposition. 52–59 Banerjee et al investigated mixed Cr/Fe oxide; 60 Ginosar et al reported the catalytic activity in the following order: 2CuO·Cr 2 O 3 > CuFe 2 O 4 > NiCr 2 O 4 = NiFe 2 O 4 > MnTiO 3 = FeTiO 3 , and chromium containing catalysts showed high activity but faced stability issues due to leaching; 61 CuFe 2 O 4 exhibited the highest catalytic activity among CoFe 2 O 4 , NiFe 2 O 4 and CuFe 2 O 4 as reported by Banerjee et al 62 However, the activity of CuFe 2 O 4 also declined significantly in the stability test as reported in the literature. 61,63 Catalytic studies on SO 3 decomposition used pure sulfuric acid without any impurities in the feed (sulfuric acid).…”

Section: Introductionmentioning

confidence: 77%

“…40,45,51 Mixed metal oxides are the next category of the catalysts which appears promising for various applications including SO 3 decomposition. [52][53][54][55][56][57][58][59] 62 However, the activity of CuFe 2 O 4 also declined significantly in the stability test as reported in the literature. 61,63 Catalytic studies on SO 3 decomposition used pure sulfuric acid without any impurities in the feed (sulfuric acid).…”

Section: Introductionmentioning

confidence: 77%

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Effect of feed impurities on catalytic performance of CuFe₂O₄/β-SiC for SO₃ decomposition in the sulfur–iodine cycle

Tomar

Kumar

2022

Catal. Sci. Technol.

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Section: Introductionmentioning

confidence: 77%

Section: Introductionmentioning

confidence: 77%

Effect of feed impurities on catalytic performance of CuFe₂O₄/β-SiC for SO₃ decomposition in the sulfur–iodine cycle

Tomar

Kumar

2022

Catal. Sci. Technol.

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“…All density functional theory calculations were carried out by the VASP simulation program. , The Perdew–Burke–Ernzerhof (PBE) correlation function of the generalized gradient approximation (GGA) was used to describe the interaction. The cutoff energy is 400 eV.…”

Section: Methodsmentioning

confidence: 99%

“…Meanwhile, the surface of 2Mn1Cu was simulated repeatedly along the (220) crystal plane. A 3 × 3 × 1 k-point grid was used for sampling in the Brillouin zone of conventional cells. , In the process of geometric optimization, the positions of the atoms in the bottom three layers were set as fixed, and the positions of the remaining atoms layers were movable. For the whole system, the position of atoms was relaxed until the force on each atom became less than 0.03 eV/A.…”

Section: Methodsmentioning

confidence: 99%

Regulation of Active Oxygen Species in Cu-MnO_x through MOF Templates for Soot Removal

Zhang

2021

Energy Fuels

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Herein, a series of bimetallic metal–organic framework derivatives with different Mn/Cu molar ratios were prepared by defect engineering for soot oxidation. The catalysts were analyzed through a combination of characterization and density functional theory (DFT) calculations. The results demonstrate that the removal of organic ligands in the metal–organic frameworks and Cu doping lead to lattice defects on the surface of the catalysts, which are beneficial to the increase of the amount of active oxygen in Cu-MnO x . The catalyst with a Mn/Cu molar ratio of 2:1 (2Mn1Cu) has the highest content of active oxygen (36.33%) and Brunauer–Emmett–Teller (BET) surface area (214.45 m2/g) and then exhibits outstanding catalytic performance with the lowest T 90 (412 °C) and apparent activation energy (98.87 kJ/mol) under the tight conditions. The simulation results show that the surface energy and formation energy of oxygen vacancies are low, and the adsorption capacity of reactants is increased, which provides supplementary support for the utilization of active oxygen species.

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“…Meanwhile, the unreleased Cu 2+ can stabilize these released copper species [124]. It can be seen that copper-based spinel oxide catalysts have great potential in the methanol reforming reaction; researchers have also conducted a lot of research on this [125][126][127]. Figure 7 shows the microstructure of the Cu−Al spinel oxide catalyst and its slow−release catalytic mechanism, we can find that it can be basically not deactivated within 160 h and has excellent stability.…”

Section: Optimizing Supportsmentioning

confidence: 99%

Advances in Enhancing the Stability of Cu-Based Catalysts for Methanol Reforming

Xiao

Lai

et al. 2022

Catalysts

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The advent of fuel cells has led to a series of studies on hydrogen production. As an excellent hydrogen carrier, methanol can be used for reforming to produce hydrogen. Copper-based catalysts have been widely used in methanol reforming due to their high catalytic activity and low-cost preparation. However, copper-based catalysts have been subjected to poor stability due to spontaneous combustion, sintering, and deactivation. Thus, the research on the optimization of copper-based catalysts is of great significance. This review analyzes several major factors that affect the stability of copper-based catalysts, and then comments on the progress made in recent years to improve the catalytic stability through various methods, such as developing preparation methods, adding promoters, and optimizing supports. A large number of studies have shown that sintering and carbon deposition are the main reasons for the deactivation of copper-based catalysts. It was found that the catalysts prepared by the modified impregnation method exhibit higher catalytic activity and stability. For the promoters and supports, it was also found that the doping of metal oxides such as MgO and bimetallic oxides such as CeO2-ZrO2 as the support could present better catalytic performance for the methanol reforming reaction. It is of great significance to discover some new materials, such as copper-based spinel oxide, with a sustained-release catalytic mechanism for enhancing the stability of Cu-based catalysts. However, the interaction mechanism between the metal and the support is not fully understood, and the research of some new material copper-based catalysts in methanol reforming has not been fully studied. These are the problems to be solved in the future.

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The effects of Fe, Co and Ni doping in CuAl2O4 spinel surface and bulk: A DFT study

Cited by 39 publications

References 46 publications

Effect of feed impurities on catalytic performance of CuFe₂O₄/β-SiC for SO₃ decomposition in the sulfur–iodine cycle

Effect of feed impurities on catalytic performance of CuFe₂O₄/β-SiC for SO₃ decomposition in the sulfur–iodine cycle

Regulation of Active Oxygen Species in Cu-MnO_x through MOF Templates for Soot Removal

Advances in Enhancing the Stability of Cu-Based Catalysts for Methanol Reforming

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The effects of Fe, Co and Ni doping in CuAl2O4 spinel surface and bulk: A DFT study

Cited by 39 publications

References 46 publications

Effect of feed impurities on catalytic performance of CuFe2O4/β-SiC for SO3 decomposition in the sulfur–iodine cycle

Effect of feed impurities on catalytic performance of CuFe2O4/β-SiC for SO3 decomposition in the sulfur–iodine cycle

Regulation of Active Oxygen Species in Cu-MnOx through MOF Templates for Soot Removal

Advances in Enhancing the Stability of Cu-Based Catalysts for Methanol Reforming

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Product

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Effect of feed impurities on catalytic performance of CuFe₂O₄/β-SiC for SO₃ decomposition in the sulfur–iodine cycle

Effect of feed impurities on catalytic performance of CuFe₂O₄/β-SiC for SO₃ decomposition in the sulfur–iodine cycle

Regulation of Active Oxygen Species in Cu-MnO_x through MOF Templates for Soot Removal