DFT study on the oxygen titanium porphyrin as sustainable cyclic catalyst for water splitting

Yu, Hailing; Mu, Huimin; Zhu, Dong-Ran; Zhang, Yong; Wang, Xiao-Chun; Zhang, Sean Xiao‐An

doi:10.1016/j.ijhydene.2019.05.226

Cited by 16 publications

(5 citation statements)

References 46 publications

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“…Aircraft that cannot fly, factories and power stations that are closed, streets that are crowded with a huge number of vehicles that cannot be driven for even 1 km, and millions of people without jobs: this will be the situation of a world without energy. In order to avoid this scenario, scientists and researchers are working seriously toward finding new energy resources to decrease the dependence on fossil fuels. , Capturing solar energy and converting it into clean chemical energy by photoelectrochemical energy conversion (PEC) systems is considered a very promising route to overcome the shortage of nonrenewable energy globally. , In this context, researchers have made great effort to develop and discover new materials for this new technology. − Metal oxides are considered excellent candidates for this technology because of their good electrical and mechanical properties. , Furthermore, the wide band gap for metal oxides can be tailored by doping.…”

Section: Introductionmentioning

confidence: 99%

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO₂): Density Functional Theory Theoretical Prospective

et al. 2021

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Recently, monoclinic ZrO 2 has received great technological importance because of its remarkable dielectric properties, high chemical stability, and high melting point. Herein, we introduce first-principles calculations using the Hubbard approach (DFT + U) to study the effects of doping with Nb and W on the electronic and optical properties of pristine ZrO 2 . The introduction of dopant atoms into the pristine crystal structure led to the displacement of the bandgap edges and reallocation of the Fermi level. The valence band maximum (VBM) shifted upward, resulting in band gap tightening from 5.79 to 0.89 for ZrO 2 : Nb and to 1.33 eV for ZrO 2 : W. The optical absorption of doped crystals extended into the visible and near-infrared regions. Partial density of states (PDOS) calculations showed valence band dependency on the O 2p orbital energy, with the conduction band predominantly composed of Nb 4d and W 5d. For pristine ZrO 2 , the results obtained for the imaginary and real parts of the dielectric function, the refractive index, and the reflectivity show good agreement with the available experimental and theoretical results. For ZrO 2 :W, we checked the dopant location effect, and the obtained results showed no significant effect on the calculated values of the band gap with a maximum difference of 0.17 eV. Significant band gap tightening and optical properties of our systems indicate that these systems could be promising candidates for photoelectrochemical energy conversion (PEC) applications.

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Section: Introductionmentioning

confidence: 99%

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO₂): Density Functional Theory Theoretical Prospective

et al. 2021

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“…The noun “atomic charge” is used to provide a realistic and objective description of the actual state of charge of atoms. The atomic charges were obtained from the Bader charge analysis, 26–28 where the positive (+) and negative (−) atomic charges indicate the decrease and increase in total valence electrons.…”

Section: Resultsmentioning

confidence: 99%

Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study

Yang

Liu

Wang³

et al. 2022

Phys. Chem. Chem. Phys.

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“…The Grimme’s DFT-D2 van der Waals (vdW) correction was employed for evaluating the interaction between molecules and the CuPP-Grid molecular sieve . To fully optimize all atomic positions, the convergence criteria for force and plane-wave cutoff energy were set to 0.02 eV/Å and 10 –5 eV, respectively. − The thermal stability of CuPP-Grid was verified by performing ab initio molecular dynamics (AIMD) simulation using a Nosé–Hoover thermostat. In an NVT ensemble, the temperature was set as 300 K and the AIMD simulation lasted for 5 ps with a time step of 1 fs.…”

Section: Methodsmentioning

confidence: 99%

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

Wang,

He,

Tang

et al. 2023

ACS Appl. Nano Mater.

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Separation and purification of C 4 hydrocarbons are critical processes in the petrochemical industry. The purification performance of a 2D CuPP-Grid molecular sieve membrane is systematically explored by first-principles calculations. A "double-bond effect" will reduce the penetration diameter of molecules, the transferred electrons, and the charge density overlaps between molecules and the molecular sieve, thus making a C 4 H 6 molecule with two carbon−carbon double bonds pass through a pore without a diffusion barrier. An i-C 4 H 10 molecule without a double bond has the highest diffusion barrier of 0.52 eV. Interestingly, the passing i-C 4 H 10 molecule will cause the reversal of the magnetic property of the CuPP-Grid membrane, which can be applied for detection. Remarkably, under 150−400 K, the C 4 H 6 /n-C 4 H 8 , C 4 H 6 /i-C 4 H 8 , and C 4 H 6 /i-C 4 H 10 selectivities of the CuPP-Grid membrane are in the relatively high range of 10 2 −10 26 with superior permeance. Our research theoretically verifies the feasibility of designing a kind of 2D nanomolecular sieve material for the efficient purification of 1,3-butadiene in the petrochemical industry.

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DFT study on the oxygen titanium porphyrin as sustainable cyclic catalyst for water splitting

Cited by 16 publications

References 46 publications

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO₂): Density Functional Theory Theoretical Prospective

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO₂): Density Functional Theory Theoretical Prospective

Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

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DFT study on the oxygen titanium porphyrin as sustainable cyclic catalyst for water splitting

Cited by 16 publications

References 46 publications

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO2): Density Functional Theory Theoretical Prospective

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO2): Density Functional Theory Theoretical Prospective

Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C4 Hydrocarbon Purification by a Double-Bond Effect

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Product

Resources

About

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO₂): Density Functional Theory Theoretical Prospective

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO₂): Density Functional Theory Theoretical Prospective

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect