Article
Chemistry, Multidisciplinary
Jun-Jie Zhu, Pedro Gomez-Romero
Summary: In this study, a method to intercalate POMs into MXene was proposed and successfully achieved. It was found that cetyltrimethylammonium cations could expand the interlayer spacing effectively and maintain the dispersion of POM clusters. The MXene/POM hybrid materials prepared using this method showed superior electrochemical stability compared to other hybrids.
Article
Materials Science, Ceramics
H. Y. Hong, D. H. Kim, K. Park
Summary: In this study, the thermoelectric properties of Bi0.97Na0.03CuSeO were systematically investigated by doping Mg2+ ions. The Mg2+ doping significantly enhanced the electrical conductivity by increasing hole concentration and reducing phonon thermal conductivity. By improving the thermoelectric power factor and reducing the thermal conductivity, the thermoelectric performance of Bi0.97Na0.03CuSeO was significantly improved.
CERAMICS INTERNATIONAL
(2022)
Article
Biochemistry & Molecular Biology
Lidia Magerusan, Florina Pogacean, Stela Pruneanu
Summary: Due to the safety concerns associated with acetaminophen, a quick and environmentally friendly method using direct voltage application in saltwater has been developed to synthesize nitrogen-doped graphene (exf-NGr). The exf-NGr-modified electrode shows excellent performance in acetaminophen detection and quantification, with good reproducibility and stability, as well as wide detection range capabilities.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Physics, Multidisciplinary
Yuejun Ding, Feixiang Ding, Xiaohui Rong, Yaxiang Lu, Yong-Sheng Hu
Summary: Na-ion batteries (NIBs) are considered as a promising complement to Li-ion batteries. Cu-containing layered oxide Na0.90Cu0.22Fe0.30Mn0.48O2 with good comprehensive performance and low-cost element components is very promising, but only part of the Cu3+/Cu2+ redox couple participates in the redox reaction, impairing the specific capacity. This study successfully synthesized Mg2+-doped O3-Na0.90Mg0.08Cu0.22Fe0.30Mn0.40O2 layered oxide without Mn3+, which exhibited improved reversible specific capacity.
Article
Chemistry, Inorganic & Nuclear
Hui Xu, Dixiang Liu, Weijuan Wang, Genxi Yu
Summary: Heterostructures have been found to have better electrochemical performance due to the advantages of different materials and various synergistic effects. However, constructing a desired heterostructure is challenging due to the mismatch between different electrode materials. In this study, an amorphous heterostructure composed of Se-doped black phosphorus and metal-organic framework (MOF)-derived TiO2/C was successfully fabricated. The novel material not only had the advantages of heterostructures but also had considerable free volume in the amorphous domains, providing space and channels for ion diffusion.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Xiaoqian Qin, Li Dai, Haibo Li, Konggang Qu, Rui Li
Summary: Based on first-principles density functional theory, this study investigated the structural and electronic properties, as well as the hydrogen evolution reaction (HER) activity, of heterostructures composed of different MXene and N-doped graphene (NDG). The results showed significant electron transfer at the interfaces of the heterostructure, and the addition of MXene modified the electronic structure of the NDG surface. Furthermore, the heterostructure enhanced the adsorption of H on the NDG surface and improved HER activity. The effects of heterostructure types and H coverage rate on HER activity were also investigated. This study suggests that appropriately designed MXene/NDG heterostructures have the potential to be HER catalysts.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Review
Energy & Fuels
N. S. Mankge, M. J. Madito, N. W. Hlongwa, A. T. Kuvarega
Summary: This review focuses on the recent progress in efficient methods for graphene synthesis, particularly electrochemical exfoliation of graphite, for mass production of doped electrochemically exfoliated graphene (EEG) in energy storage applications. The method allows for easy tuning of the nature of EEG, and the quality of graphene produced using different electrolytes and setup parameters is comprehensively reviewed.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Chemistry, Multidisciplinary
Munan Lu, Yi Cao, Yufeng Xue, Wenfeng Qiu
Summary: Graphene oxide/lanthanum titanate fiber composites prepared through a hydrothermal method showed high specific capacitance and energy density in a 1M H2SO4 and 10wt% sucrose aqueous solution electrolyte. The composites could be promising materials for energy storage applications.
Article
Chemistry, Physical
Peiyu Wang, Xingbin Yan
Summary: This review paper summarizes the structure characteristics and energy storage mechanisms of Mg hybrid batteries, as well as reviews the research progress of MLHBs and MNHBs. Existing technical obstacles and development perspectives are also discussed.
ENERGY STORAGE MATERIALS
(2022)
Article
Chemistry, Physical
Feng Xiao, Ying Meng, Zhiping Lin, Yu Lei, Xianghong Chen, Jiakui Zhang, Haiying Lu, Yiping Tong, Guocong Liu, Jiantie Xu
Summary: In this study, a method to synthesize holey graphene with boron doping has been reported. The resulting boron-doped holey graphene as a cathode material in rechargeable lithium oxygen batteries exhibited excellent electrochemical performance with high capacity and long cycling stability.
Article
Chemistry, Multidisciplinary
Partha Bairi, Kausik Sardar, Madhupriya Samanta, Kausik Chanda, Kalyan Kumar Chattopadhyay
Summary: Integrating a high atomic percentage of nitrogen atoms into a graphitic carbon framework improves the performance of nanocarbon materials in oxygen reduction reaction activity and specific capacitance. The nitrogen-doped carbon prepared through high-temperature pyrolysis exhibits excellent properties including high specific surface area and cycling stability, making it promising for various applications.
MATERIALS CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Multidisciplinary
Zeyu Xi, Jiuhui Han, Zeyu Jin, Kailong Hu, Hua-Jun Qiu, Yoshikazu Ito
Summary: Nitrogen-doped nanoporous graphene exhibits enhanced catalytic activity and improved performance in metal-air batteries. The design of catalytically active 3D nanoporous graphene enhances the performance of both Mg-air batteries and carbon-neutral technologies.
Article
Energy & Fuels
T. Nandagopal, G. Balaji, S. Vadivel
Summary: The efficiency of a supercapacitor heavily relies on the materials used to create its electrodes. Transition metal molybdates have attracted interest due to their physicochemical properties for electrode materials in supercapacitors. Monodisperse CoMoO4 nanorods were synthesized on reduced graphene oxide nanosheets, showing exceptional electrochemical properties compared to pure CoMoO4 in an alkaline electrolyte.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Wenqiang Hu, Weicai Zhang, Mingtao Zheng, Yong Xiao, Hanwu Dong, Yeru Liang, Hang Hu, Yingliang Liu
Summary: Microporous carbons with large oxygen content were successfully synthesized from biomass using a sodium alginate assisted strategy. These materials exhibited high specific surface area and large pore volume, high specific capacitance and capacity stability as supercapacitor electrodes, and enhanced hydrogen storage capacity as hydrogen storage materials.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Hossein Aghajani, Arvin Taghizadeh Tabrizi, Reza Ghorbani, Sahand Behrangi, Monika Stupavska, Nesa Abdian
Summary: Nitrogen-doped graphene foam was synthesized using hydrothermal routes and characterized using XPS. The hydrogen storage capacity of the synthesized material was significantly improved compared to pure graphene.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Physics, Condensed Matter
Edirisuriya M. D. Siriwardane, Pragalv Karki, Yen Lee Loh, Deniz Cakir
Summary: This study investigates the magnetic and electronic properties of magnetic double transition metal MXene alloys using density functional theory and Monte Carlo methods. Surface defects such as oxygen vacancies and hydrogen adatoms can modify electronic structures and magnetic properties. Defects can change magnetic anisotropy and enhance exchange couplings, leading to improved Curie temperatures.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Wenhui Yang, Edirisuriya M. Dilanga Siriwardane, Jianjun Hu
Summary: Crystal structure prediction is an important method for discovering new materials, but existing algorithms are inefficient and have limitations in scalability. This paper proposes a contact-map-based crystal structure prediction method that optimizes three objectives to improve prediction accuracy and avoid premature convergence.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Inorganic & Nuclear
Lai Wei, Nihang Fu, Edirisuriya M. D. Siriwardane, Wenhui Yang, Sadman Sadeed Omee, Rongzhi Dong, Rui Xin, Jianjun Hu
Summary: Fast and accurate crystal structure prediction algorithms and web servers are important for the discovery of new materials, but currently not accessible for most researchers. This study develops a template-based prediction algorithm and web server that uses various factors to select structure templates and return multiple predictions. Benchmark tests show high accuracy of the algorithm and successful application in material discovery.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Jianjun Hu, Stanislav Stefanov, Yuqi Song, Sadman Sadeed Omee, Steph-Yves Louis, Edirisuriya M. D. Siriwardane, Yong Zhao, Lai Wei
Summary: The availability and easy access to large-scale experimental and computational materials data have accelerated the development of algorithms and models for materials property prediction and generative design. However, the lack of user-friendly materials informatics web servers hampers the adoption of such tools in daily materials screening and design by scientists. MaterialsAtlas.org is an online toolbox that aims to address this issue and provides various user-friendly tools for materials discovery.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Steph-Yves Louis, Edirisuriya M. Dilanga Siriwardane, Rajendra P. Joshi, Sadman Sadeed Omee, Neeraj Kumar, Jianjun Hu
Summary: Proposed attention-based graph convolutional neural network techniques significantly improve the accuracy in voltage prediction by combining atomic composition and atomic coordinates, compared to composition-based machine learning models.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Edirisuriya M. Dilanga Siriwardane, Yong Zhao, Indika Perera, Jianjun Hu
Summary: In this study, a computational pipeline combining generative adversarial networks, classifiers, and first-principles calculations was developed to discover stable semiconductors. It was found that AA ' MH6 semiconductors are wide-bandgap semiconductors, with BaSrZnH6 and KNaNiH6 being direct-bandgap semiconductors.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Edirisuriya M. Dilanga Siriwardane, Turan Birol, Onur Erten, Deniz Cakir
Summary: This study investigated the properties, stability, and bonding characteristics of ternary layered transition metal borides like Fe(2)AB(2) and Mn(2)AB(2) using first-principles density functional theory. Various calculations revealed electronic and magnetic properties, potential structural features, and bonding characteristics of these compounds.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Physical
Yong Zhao, Edirisuriya M. Dilanga Siriwardane, Zhenyao Wu, Nihang Fu, Mohammed Al-Fahdi, Ming Hu, Jianjun Hu
Summary: We propose a deep learning based Physics Guided Crystal Generative Model (PGCGM) for efficient crystal material design. Our model increases the generation validity by more than 700% compared to FTCP, one of the latest structure generators and by more than 45% compared to our previous CubicGAN model. The generated structures are validated using Density Functional Theory (DFT) calculations, with 1869 out of 2000 materials successfully optimized and deposited into the Carolina Materials Database, showing thermodynamic stability and potential synthesizability with negative formation energy and energy-above-hull less than 0.25 eV/atom for 39.6% and 5.3% of the materials, respectively.
NPJ COMPUTATIONAL MATERIALS
(2023)
Correction
Chemistry, Physical
Yong Zhao, Edirisuriya M. Dilanga Siriwardane, Zhenyao Wu, Nihang Fu, Mohammed Al-Fahdi, Ming Hu, Jianjun Hu
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Salawu Omotayo Akande, Deniz cakir
Summary: Using density functional theory calculations, we investigated the stability and mobility of point and extended defects in MAlB and N2AlB2 MAB phases. Our findings indicate that VB/NAl defect is the easiest to form under M/N-rich conditions. We also observed that vacancy and antisite defects are more easily formed than interstitial ones. Additionally, we revealed the stability of compositional defects and tilt/rotational boundaries in MAlB and N2AlB2.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jianjun Hu, Yong Zhao, Qin Li, Yuqi Song, Rongzhi Dong, Wenhui Yang, Edirisuriya M. D. Siriwardane
Summary: Crystal structure prediction is a major unresolved issue in materials science. This study introduces AlphaCrystal, an algorithm that combines a deep residual neural network model and genetic algorithms for predicting the atomic contact map and reconstructing the 3D structure of a target material, respectively. Experimental results demonstrate that AlphaCrystal can accurately predict crystal structures and handle large systems, offering a faster approach to crystal structure prediction.
Article
Computer Science, Artificial Intelligence
Nihang Fu, Lai Wei, Yuqi Song, Qinyang Li, Rui Xin, Sadman Sadeed Omee, Rongzhi Dong, Edirisuriya M. Dilanga Siriwardane, Jianjun Hu
Summary: Pre-trained transformer language models have shown great potential in generative design of materials compositions, with high enrichment and generation novelty. Different models have different preferences and time complexity, and can be trained with selected sets to tailor the properties of generated compositions.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Ashan Fernando, Desmond Khan, Mark R. Hoffmann, Deniz Cakir
Summary: We investigated the interaction between biomimetic Fe and Mg co-doped montmorillonite nanoclay and eleven unnatural amino acids. Employing three different functionals, we examined the clay's structural, electronic, and magnetic properties. Our results revealed the necessity of using specific functional to accurately describe the clay properties. We identified amino acids that strongly interacted with the clay surface, with steric orientation playing a crucial role in facilitating binding. Our DFT calculations highlighted significant electrostatic interactions between the amino acids and the clay slab, with the amino group's predominant role in this interaction. These findings hold promise for designing amino acids for clay-amino acid systems, leading to innovative bio-material composites for various applications. Additionally, our ab-initio molecular dynamics simulations confirmed the stability of clay-amino acid systems under ambient conditions, and the introduction of an implicit water solvent enhanced the binding energy of amino acids on the clay surface.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Jianjun Hu, Wenhui Yang, Rongzhi Dong, Yuxin Li, Xiang Li, Shaobo Li, Edirisuriya M. D. Siriwardane
Summary: Crystal structure prediction using global optimization algorithms and atomic contact maps has shown potential for reconstructing crystal structures, but additional constraints are needed for successful predictions of other materials.