Insights into reactive behaviors and mechanisms of nickel-based oxygen carriers doped by Fe/Co during chemical looping combustion from multiple-scale molecular modeling combined with experiments

Zhang, Jinpeng; Zhang, Hui; Yuan, Nini; Meng, Liangliang; Chang, Guan‐Liang; Bai, Hongcun

doi:10.1016/j.fuproc.2022.107181

Cited by 13 publications

(2 citation statements)

References 77 publications

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“…For the crystal-amorphous transition in MOF and other complex systems, larger-scale ab initio simulations based on more advanced computers or algorithms are the focus of further research. Another possible research prospect is the establishment of correlations across multi-scale simulations, as has been completed in catalytic simulations [52,53]. By using structural features of smaller spatial and temporal scales as input, the establishment of correlations between simulation tools at different scales will have a positive effect on the experimental-simulation combination.…”

Section: Discussionmentioning

confidence: 99%

The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations

Shi

Weng

2022

Molecules

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The effects of pressure on the structural and electronic properties and the ionic configuration of ZIF-4 were investigated through the first-principles method based on the density functional theory. The elastic properties, including the isotropic bulk modulus K, shear modulus G, Young’s modulus E, and Poisson’s ratio ν of the orthorhombic-type structure ZIF-4 were determined using the Voigt–Reuss–Hill averaging scheme. The results show that the ZIF-4 phase is ductile according to the analysis of K/G and Cauchy pressure. The Debye temperatures obtained from the elastic stiffness constants increase with increasing pressure. Finally, the pressure-dependent behaviors of the density of states and ionic configuration are successfully calculated and discussed.

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Section: Discussionmentioning

confidence: 99%

The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations

Shi

Weng

2022

Molecules

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“…21 The efficiency of methane combustion in CLC was observed to decrease with successive cycles due to carbon deposition, as reported by Cheng et al 22 The doping technique is widely employed to enhance the reactivity of OCs and exhibits promising prospects for further development. 23−26 Zhang et al 27 investigated the effects of Fe/ Co doping on Ni-based OCs through density functional theory (DFT) calculations and experimental research. The results demonstrated that the doping of Fe enhanced the reactivity of Ni-based OCs, whereas Co doping exerted a detrimental effect on their performance.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the Reactive Mechanisms of Li-Doped Ni-Based Oxygen Carrier during Chemical Looping Combustion

Wang,

Xia

et al. 2023

ACS Omega

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Ni-based oxygen carriers (OCs) are considered promising materials in the chemical looping combustion (CLC) process. However, the reactivity of Ni-based OCs still offers the potential for further enhancement. In this work, the Li doping method has been employed for the modification of Ni-based OCs. The reactivity and microreaction mechanisms of different concentrations of Li-doped Ni-based OCs with CO in CLC are clarified using density functional theory (DFT) simulation. The structures, energy, and density of states are obtained through computational investigation of the reaction path in elementary reactions. The results show that (1) the adsorption energies of CO molecules on NiO surfaces with 4, 8, and 12% Li doping concentrations are −0.53, −0.48, and −0.54 eV, respectively, demonstrating an enhanced reactivity compared to that of pure NiO (−0.41 eV); (2) the calculation of the transition state indicates that the most favorable pathway for CO oxidation takes place on the surface of NiO with an 8% Li doping concentration, exhibiting the lowest energy barrier of 0.51 eV; and (3) the oxygen vacancy formation energies on the surface of NiO are 3.05, 2.30, and 2.10 eV for 4, 8, and 12% doping concentrations, respectively. Additionally, the decrease in oxygen vacancy formation energies exhibits a gradual decline with an increasing Li doping concentration. By comprehensive analysis, 8% is considered to be the optimal doping concentration of NiO for chemical looping combustion.

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The role of modified manganese perovskite oxide for selective oxidative dehydrogenation of ethane: Not only selective H2 combustion but also ethane activation

Jin

Cheng²,

Wan³

et al. 2022

Catalysis Communications

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Insights into reactive behaviors and mechanisms of nickel-based oxygen carriers doped by Fe/Co during chemical looping combustion from multiple-scale molecular modeling combined with experiments

Cited by 13 publications

References 77 publications

The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations

The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations

Theoretical Study of the Reactive Mechanisms of Li-Doped Ni-Based Oxygen Carrier during Chemical Looping Combustion

The role of modified manganese perovskite oxide for selective oxidative dehydrogenation of ethane: Not only selective H2 combustion but also ethane activation

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