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Articles by Aijun Du
Efficient Separation of Xe/Kr by Induced Polarization on Single-Atom Modified Ti 3 C 2 O 2 : A DFT Study
Conflicts of Interest The authors declare no conflicts of interest. Data Availability Statement The data that support the findings of this study are available from the corresponding author upon reasonable request. Supporting Information Filename Description cphc70584-sup-0001-SuppData-S1.pdf571.9 KB Supplementary Material References 1, and , “The Future of Energy Supply: Challenges and Opportunities,” Angewandte Chemie International Edition 46 (2007): 52–66, https://doi.org/10.1002/anie.v46:1/2.
Efficient Separation of Xe/Kr by Induced Polarization on Single-Atom Modified Ti 3 C 2 O 2 : A DFT Study
1 Introduction With the ongoing depletion of fossil fuels and increasing global energy demand, the search for sustainable and renewable energy sources has become increasingly important and urgent [1, 2]. Nuclear power is regarded as a promising alternative energy system owing to its high energy density and low greenhouse gas emissions [3-5]. Currently, nuclear energy supplies more than 11% of the world’s electricity, with approximately 20% of global nuclear reactors located in China [6].
Covalency stabilizes high energy vanadium oxide positive electrode for sustainable aqueous zinc-ion batteries
Abstract Aqueous zinc-ion batteries are promising sustainable energy-storage systems, yet their practical deployment is hindered by positive electrode structural instability during cycling, which has received less attention. Recognizing the critical role of orbital coupling in metal oxides, we regulate the high-voltage stability of vanadium oxide positive electrodes by modulating the electronic state of V in V2O3.
Electric‐field Controlled Switchable and Efficient Separation of Radioactive Xe/Kr on Borophene: A Theoretical Study
Supporting Information As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors.
Emerging Role of p‐Block Element in Catalyzing Electrochemical NOx Reduction to Ammonia: A Theoretical Perspective
Conflict of Interest The authors declare no conflict of interest. References 1, , , Chem 2021, 7, 3203. 2a) , , , , , , , , , , Nature 2019, 570, 504; b) , , , , , , , , Energy Environ. Sci. 2017, 10, 1621; c) , , , , Joule 2019, 3, 1127. 3, , , , Science 2011, 334, 780. 4, , , , , , , , , , Nat. Mater. 2024, 23, 101. 5, , , , , , , , , , Science 2023, 379, 707. 6a) , , , , , Angew. Chem., Int. Ed. 2020, 59, 5350; b) , , , , , ACS Catal. 2021, 11, 14417. 7, , , , , J. Ind. Eng. Chem. 2024, 132, 66.
Accurate prediction of solvent flux in sub-1-nm slit-pore nanosheet membranes
Research Article MATERIALS SCIENCE Xiaofang Chen https://orcid.org/0000-0001-5848-4413, Yao Qin https://orcid.org/0000-0003-4309-963X, [...] , Yudan Zhu, Xueling Pan https://orcid.org/0000-0002-9798-053X, [...] , Yuqi Wang https://orcid.org/0000-0001-7722-393X, Hongyu Ma https://orcid.org/0009-0007-8444-8564, Ruoxin Wang, Christopher D.
Electrochemical Nitrate‐to‐Ammonia Conversion Enabled by Carbon‐Decoration of Ni─GaOOH Synthesized via Plasma‐Assisted CO2 Reduction
1 Introduction The rapid emergence of liquid metals and their composites has resulted in their potential applicability in diverse areas such as wearable electronics, sensors, catalysts, energy storage and conversion, and bioelectronics, to name just a few.
Electrochemical C‐N Coupling on Tri‐metallic Mo‐embedded Graphdiyne towards Efficient Urea Synthesis
Conflict of interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. Supporting Information As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset.
Activating Hydrogen Evolution Reaction on Carbon Nanotube via Aryl Functionalisation: The Role of Hybrid sp2-sp3 Interface and Curvature
1. Introduction Society is overburdened with the day-to-day worsening of living and health conditions. Over the years, with the growth of the world’s population, there has also been an incredible increase in the demand for energy. There are, however, many problems with the current energy infrastructure, such as the emission of CO2, acid rain, and the greenhouse effect. A main concern for current researchers is to establish cost-efficient, clean energy production [1,2].
Enhancing the Nitrogen Reduction Activity of Iron with Inactive Group-IVA Elements by Optimized Stoichiometry
Enhancing the Nitrogen Reduction Activity of Iron with Inactive Group-IVA Elements by Optimized Stoichiometry Hanqing Yin, Stuart Bell, Dmitri Golberg and Aijun Du Abstract Artificial ammonia synthesis is dominated by Haber-Bosch (HB) process at present. Recently, concerns of huge energy consumption and air pollution from HB process induced an increasing demand of economical and eco-friendly NH3-synthesis approaches, such as electrocatalysis.
N2 reduction on uranium-doped C2N/C3N4 monolayers: A DFT computational study
N2 reduction on uranium-doped C2N/C3N4 monolayers: A DFT computational study Qiao Sun, Huijie Liu, Mengnan Qu and Aijun Du Abstract Ammonia (NH3) synthesis under ambient conditions is a challenge in chemistry and electrocatalytic method is expected to replace the currently widely-used Haber-Bosch process.
Strain Induced Polar Metal Phase in Ferromagnetic Fe3GeTe2 Monolayer
Strain Induced Polar Metal Phase in Ferromagnetic Fe3GeTe2 Monolayer Xiaoyan Miao, Si Li, Zhenyi Jiang, Chunmei Zhang and Aijun Du Abstract Electronic structure and magnetic properties in the ferromagnetic Fe3GeTe2 monolayer have been extensively studied in recent years. Experimentally, external strain can produce inevitably during the growth on the substrate. However, the impact of strain on structural, electronic, and magnetic properties remains largely underexplored.
Tri-Coordinated Au Dopant Induced Out-of-plane Ferroelectricity and Enhanced Ferromagnetism in Chromium Triiodide
Tri-Coordinated Au Dopant Induced Out-of-plane Ferroelectricity and Enhanced Ferromagnetism in Chromium Triiodide Lei Zhang, Cheng Tang and Aijun Du Abstract The coexistence of out-of-plane ferroelectricity and ferromagnetism in one single two-dimensional (2D) material is extremely rare but of great importance for both the fundamental understanding of low-dimensional condensed matter physics and the practical applications in next-generation electronic/spintronic devices.
Computational screening of single-atom alloys TM@Ru(0001) for enhanced electrochemical nitrogen reduction reaction
Computational screening of single-atom alloys TM@Ru(0001) for enhanced electrochemical nitrogen reduction reaction† Searching for highly efficient, active, and stable electrocatalysts for the nitrogen reduction reaction is vital to supersede the energy-intensive Haber–Bosch process.
Prediction of two-dimensional ferroelectric metal Mxenes
Prediction of two-dimensional ferroelectric metal Mxenes† Dimuthu Wijethunge,ab Lei Zhangab and Aijun Du *ab Author affiliations * Corresponding authors a School of Chemistry and Physics, Queensland University of Technology, Gardens Point Campus, Brisbane, QLD 4000, Australia E-mail: aijun.du@qut.edu.au b Centre for Materials Science, Queensland University of Technology, Gardens Point Campus, Brisbane, QLD 4000, Australia Abstract Metals with spontaneous electric polarization have exhibited...
First principles studies of mononuclear and dinuclear Pacman complexes for electrocatalytic reduction of CO2
First principles studies of mononuclear and dinuclear Pacman complexes for electrocatalytic reduction of CO2† Gurpreet Kour,a Xin Maoa and Aijun Du *a Author affiliations * Corresponding authors a Centre for Materials Science and School of Chemistry and Physics, Queensland University of Technology, Garden Point Campus, Brisbane, QLD 4001, Australia E-mail: aijun.du@qut.edu.au Abstract The electrochemical reduction of carbon dioxide (CO2) generating value-added chemicals or fuels using...
Unlocking the Potential of Ruthenium Catalyst for Nitrogen Fixation with Subsurface Oxygen
Unlocking the Potential of Ruthenium Catalyst for Nitrogen Fixation with Subsurface Oxygen Electrochemical reduction of nitrogen to ammonias is a clean, eco-friendly, and sustainable approach to replace the energy-consuming and environment-polluting Haber–Bosch process. Ruthenium (Ru) is considered as the best electrocatalyst for this process, but its low Faradaic efficiency greatly hamper the practical applications.
Two-dimensional vanadium tetrafluoride with antiferromagnetic ferroelasticity and bidirectional negative Poisson's ratio
Two-dimensional vanadium tetrafluoride with antiferromagnetic ferroelasticity and bidirectional negative Poisson's ratio† Lei Zhang,ab Cheng Tang ab and Aijun Du *ab Author affiliations * Corresponding authors a School of Chemistry and Physics, Queensland University of Technology, Gardens Point Campus, Brisbane, QLD 4000, Australia E-mail: aijun.du@qut.edu.au b Centre for Materials Science, Queensland University of Technology, Gardens Point Campus, Brisbane, QLD 4000, Australia Abstract...
First principles studies of mononuclear and dinuclear Pacman complexes for electrocatalytic reduction of CO2
First principles studies of mononuclear and dinuclear Pacman complexes for electrocatalytic reduction of CO2† The electrochemical reduction of carbon dioxide (CO2) generating value-added chemicals or fuels using renewable energy resources represents a promising approach to mitigate the greenhouse gases present in the atmosphere. However, a critical challenge to this approach is to develop highly efficient catalysts with minimum energy input and maximum conversion efficiency.
Two-dimensional vanadium tetrafluoride with antiferromagnetic ferroelasticity and bidirectional negative Poisson's ratio
Two-dimensional vanadium tetrafluoride with antiferromagnetic ferroelasticity and bidirectional negative Poisson's ratio† Two-dimensional (2D) antiferromagnetic ferroelasticity and bidirectional auxeticity are highly sought for next-generation nanoelectronics, spintronics, or mechanical devices, but are rarely reported. Herein, using first-principles calculations, we report the coexistence of these intriguing properties in the vanadium tetrafluoride (VF4) monolayer.
Tunable Magnetic Anisotropy in 2D Magnets via Molecular Adsorption
Tunable Magnetic Anisotropy in 2D Magnets via Molecular Adsorption 2D ferromagnets promise great applications in low energy spintronics. However, the small magnetic anisotropy imposes great limit on the application scope. By using first principles modelling, we for the first-time report substantial tuning of magnetic anisotropy of ferromagnetic CrI3 monolayer via molecular adsorption strategy. We find electron or hole doping has significant impact on the magnetic anisotropy energy of 2D CrI3.
Single Copper Atoms Supported on ZnS as an Efficient Catalyst for Electrochemical Reduction of CO to CH3OH
Full Paper PDF ShareShare Abstract The electrochemical reduction of carbon dioxide (CO2) or carbon monoxide (CO) into fuels and value‐added products such as methane, methanol or ethanol are promising strategies to mitigate the carbon levels in the environment. Single‐atom catalysts (SAC) have attained much attention in the recent years due to their high activity, selectivity and maximum atom utilization.
Electric-controlled half-metallicity in magnetic van der Waals heterobilayer
Electric-controlled half-metallicity in magnetic van der Waals heterobilayer Controlling the half-metallicity of 2D magnets is of great significance for both fundamental research and potential applications in quantum information storage, transmission and processing. Among the possible 2D magnetic heterostructures, those with intrinsic magneto-electric coupling have a great potential in this field.
Reversible Gas Capture by Ferroelectric Switch and 2D Molecule Multiferroics in In2Se3 Monolayer
Reversible Gas Capture by Ferroelectric Switch and 2D Molecule Multiferroics in In2Se3 Monolayer Two-dimensional ferroelectrics are important quantum materials which have found novel application in nonvolatile memories, however the effects of reversible polarization on chemical reactions and interaction with environments are rarely studied despite of its importance.
Atomically dispersed asymmetric Cu-B pair on 2D carbon nitride synergistically boosts the conversion of CO into C2 products
Atomically dispersed asymmetric Cu–B pair on 2D carbon nitride synergistically boosts the conversion of CO into C2 products† The deeper reduction of CO to multi-carbon-based fuels with higher energy densities and wider applicability has recently triggered extensive experimental and theoretical research.
Atomically Dispersed Asymmetric Cu-B Pair on 2D Carbon Nitride Synergistically Boosts the Conversion of CO into C2 Products
Atomically Dispersed Asymmetric Cu-B Pair on 2D Carbon Nitride Synergistically Boosts the Conversion of CO into C2 Products The deeper reduction of CO to multi-carbon-based fuels with higher energy densities and wider applicability has recently triggered extensive experimental and theoretical research.
Mo-based 2D MOF as a Highly Efficient Electrocatalyst for Reduction of N2 to NH3: A Density Functional Theory Study
Mo-based 2D MOF as a Highly Efficient Electrocatalyst for Reduction of N2 to NH3: A Density Functional Theory Study Nitrogen converting into ammonia is a crucial reaction for industrial manufacture, but it is a challenging chemical reaction occurring at ambient conditions.
Understanding the Activity and Selectivity of Single Atom Catalysts for Hydrogen and Oxygen Evolution via Ab Initial Study
To identify the specific activity sites for both the HER and OER in experimental realized single transition-metal atom decorated graphene sheets, we assume the number of metal-C bonds (coordination) determines the adsorption strength of reaction intermediates on the metal atom sites. We find the strength weakens with the metal coordination number.
Understanding the activity and selectivity of single atom catalysts for hydrogen and oxygen evolution via ab initial study
To identify the specific activity sites for both the HER and OER in experimental realized single transition-metal atom decorated graphene sheets, we assume the number of metal–C bonds (coordination) determines the adsorption strength of reaction intermediates on the metal atom sites. We find the strength weakens with the metal coordination number.
Widely Tunable And Anisotropic Charge Carrier Mobility In Monolayer Tin(II) Selenide Using Biaxial Strain: A First-principles Study
Two dimensional (2D) materials are promising candidates for developing next-generation electronics. The monolayer Tin(II) Selenide (SnSe), which could be obtained by exfoliating bulk SnSe crystals at a low cleavage energy, is shown to be a nearly direct band gap semiconductor using first-principles calculations.
Single Atom (Pd/Pt) Supported on Graphitic Carbon Nitride as an Efficient Photocatalyst for Visible-Light Reduction of Carbon Dioxide
Reducing carbon dioxide to hydrocarbon fuel with solar energy is significant for high-density solar energy storage and carbon balance. In this work, single atoms of palladium and platinum supported on graphitic carbon nitride (g-C N ), i.e., Pd/g-C N and Pt/g-C N , respectively, acting as photocatalysts for CO reduction were investigated by density functional theory calculations for the first time.
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