Article
Chemistry, Physical
N. N. Sulaiman, M. Ismail, A. H. A. Rashid, N. A. Ali, N. A. Sazelee, S. N. Timmiati
Summary: The hydrogen sorption performances of the 4MgH(2) + LiAlH4 system destabilized with 5 wt% Al2TiO5 showed significantly improved dehydrogenation temperature and kinetics. The introduction of Al2TiO5 resulted in earlier hydrogen liberation and enhanced absorption and desorption kinetics, indicating a synergistic effect on hydrogen storage behavior.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Yimin Chen, Yuqing Miao, Xin Hu, Donggun Kim, Yi Zhu, Yuyu Su, Ye Fan, Haifa Qiao, Baozhi Yu, Ying (Ian) Chen
Summary: By synthesizing spinel multi-metal oxides (MMOs) and evaluating their catalytic properties in high-performance Li-O2 batteries (LOBs), it was found that the metal composition of MMOs affects their electrochemical performance and cycling stability. Ni-Co-Fe oxides showed stronger adsorption of oxygen and lithium peroxide, as well as better electrical conductivity, compared to Mn-Co-Fe and Ni-Mn-Fe oxides. Doping more nickel and cobalt atoms in the MMO crystal structure resulted in more oxygen vacancies, which facilitated electron and Li+ transport.
ENERGY STORAGE MATERIALS
(2023)
Article
Chemistry, Physical
Joonhyeon Kang, Kyunil Rah, Sumin Lee, Se Mi Park
Summary: SiO/graphite composite anode doped with Li or Mg has been studied for its potential in achieving high energy density and quick charging kinetics in lithium ion batteries (LIBs). The dopant effect on the Li deintercalation kinetics from lithiated graphite and the formation of lithium compounds such as lithium silicates and lithium silicides has been investigated. The study reveals that Mg-doping leads to faster Li deintercalation compared to Li-doping, and that dopant plays a crucial role in lithium silicates formation.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Rohini Sanikop, Sanjeev Gautam, Keun Hwa Chae, C. Sudakar
Summary: The study revealed that Mn and Co doping have different effects on MoS2, with Co doping effectively enhancing ferromagnetic properties at low concentrations, while Mn doping showing limited effectiveness. Various defects were also identified in MoS2 nanosheets, including planar defects and sulfur vacancy point defects.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2021)
Article
Chemistry, Physical
Chaodong Hu, Zhiwen Zheng, Tingzhi Si, Qingan Zhang
Summary: The amorphous TiMgVNi3-doped MgH2, prepared by ball milling under a hydrogen atmosphere, exhibits enhanced dehydrogenation kinetics and cycle durability due to the in situ formation of catalytic nanoparticles from an amorphous phase.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
D. Pukazhselvan, Ihsan Caha, Francisco J. A. Loureiro, Aliaksandr L. Shaula, Sergey M. Mikhalev, Francis Leonard Deepak, Duncan Paul Fagg
Summary: A novel nanocomposite (0.2TiO(2) + AC) with two promising applications is demonstrated, as an additive for promoting hydrogen storage in magnesium hydride and as an active electrode material for hosting lithium in Li ion batteries. Transmission electron microscopy study provides evidence that well dispersed TiO2 nanoparticles are enclosed by amorphous carbon nets. The nanocomposite is thermally stable up to similar to 400 degrees C according to a thermogravimetry-differential scanning calorimetry (TG-DSC) study. Volumetric hydrogen storage tests and DSC studies further prove that a 3 wt% of 0.2TiO(2) + AC nanocomposite as additive lowers the dehydrogenation temperature of MgH2 over 100 degrees C and maintains the performance consistency. As a working electrode for Li ion battery, 0.2TiO(2)+AC offers a reversible capacity of 400 mAh/g at the charge/discharge rate of 0.1C and consistent stability up to 43 cycles with the capacity retention of 160 mAh/g at 0.4C. These cost-effective high-performance materials with applications in two promising areas of energy storage are highly desired for progressing towards sustainable energy development.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Energy & Fuels
N. S. C. Mazlan, F. A. Halim Yap, M. S. Yahya, S. B. Mohamed, N. A. Sazelee, N. A. Ali, I. Jusoh, M. Ismail
Summary: This study focuses on the catalytic effect of TiF3 on the hydrogen storage properties of the MgH2-Na3AlH6-LiBH4 system produced by ball milling. The addition of TiF3 catalyst results in a faster hydrogen uptake and release rate compared to the catalyst-free system. The apparent activation energy for the dissociation of Li3AlH6, MgH2, and NaBH4 in the TiF3-doped composite is significantly reduced. TiF3's catalytic performance is attributed to the in-situ production of Al-Ti and Al-F phases during the dehydrogenation process.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Hongyu Zhang, Yanran Wang, Shunlong Ju, Panyu Gao, Tongxin Zou, Tianren Zhang, Juan Wang, Guanglin Xia, Xuebin Yu
Summary: A 3D structured Li metal anode with uniform conductive pathway is fabricated through the reaction between MgH2 and g-C3N4. This anode lowers the nucleation barrier of Li plating and promotes uniform Li deposition, resulting in high specific capacity and long cycling life.
ENERGY STORAGE MATERIALS
(2022)
Article
Chemistry, Physical
Vasyl Berezovets, Andriy Kytsya, Ihor Zavaliy, Volodymyr A. Yartys
Summary: In this study, the hydrolysis of magnesium hydride in MgCl2 aqueous solutions was systematically studied, showing linear dependencies of hydrolysis rate, pH, and yield on the logarithm of MgCl2 concentration. The precipitates formed do not contain chlorine ions and consist solely of Mg(OH)2, with crystallite size increasing with MgCl2 content. A pseudo-homogeneous model best described the hydrolysis kinetics, and the presence of Mg(OH)2 was found to partially suspend the reaction.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Andrea Pedrielli, Paolo E. Trevisanutto, Lorenzo Monacelli, Giovanni Garberoglio, Nicola M. Pugno, Simone Taioli
Summary: Magnesium hydride nanoparticles (NPs) have been studied for hydrogen storage, showing reduced desorption temperature. The interatomic bond lengths exhibit a linear dependence on temperature, with a decrease in Mg-H bond length. A machine learning model is used to accurately determine forces and total energies, integrating the model with anharmonic effects. Hydrogen desorption temperature decreases significantly, with little effect from anharmonicities.
Article
Materials Science, Multidisciplinary
Manikandan Dhamodaran, Ramesh Karuppannan, Ramaswamy Murugan, Danil W. Boukhvalov, Muthu Senthil Pandian, Ramasamy Perumalsamy
Summary: In this study, Fe and Mn co-doped In2O3 single-phase cubic crystal structure nanocubes were prepared using hydrothermal-annealing technique. Experimental and theoretical investigations revealed that FeIn-nMni clusters play a crucial role in the observed ferromagnetism in the co-doped systems.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Metallurgy & Metallurgical Engineering
Hai-chang Zhong, Chen-long Lin, Zi-yu Du, Chun-yan Cao, Chu Liang, Qing-rong Zheng, Le-yang Dai
Summary: LaF3 was doped to the Mg(Al) solid solution alloy to enhance hydrogen absorption and desorption. The results showed that the hydrogen storage kinetic properties were significantly improved in the Mg0.93Al0.07-5wt.%LaF3 nanocomposite, attributed to the reduction of activation energies.
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
(2022)
Article
Physics, Applied
Pei-Te Lin, Wen-Chun Huang, Yu-Qian Lou, Cing-Yuan Yan, Yu-Syuan Lin, Chiao-Li Chang, Po-Chih Chang, Jyh-Rong Gong, Wen-Jeng Hsueh, Chun-Ying Huang
Summary: The electrical performance of thin-film transistors using amorphous oxide semiconductor is significantly improved by incorporating metal cations, but the effect of these elements on photodetectors is unknown. This study shows that Li-doped a-ZTO thin-films have decreased oxygen vacancies and achieve an ultra-high photo-to-dark current ratio in UV photodetector applications. Therefore, solution-processed a-ZTO is well-suited for use in UV photodetectors with In-free AOSs.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Si-Mian Liu, Shi-Hao Zhang, Shigenobu Ogata, Hui-Long Yang, Sho Kano, Hiroaki Abe, Wei-Zhong Han
Summary: This study provides experimental evidence to show that vacancy clusters promote heterogeneous nucleation in zirconium and cause an anomalous precipitation memory effect. Atomistic simulations reveal that hydrogen atoms preferentially segregate at vacancy sites and clusters, assisting hydride nucleation and stimulating the unusual memory effect. This finding challenges traditional views on the sequence of nucleation sites and provides insights into solid phase transformations related to vacancy-sensitive alloying elements.
Article
Chemistry, Physical
Fernando Cano-Banda, Ana Gallardo-Gutierrez, Luis Luviano-Ortiz, Abel Hernandez-Guerrero, Ankur Jain, Takayuki Ichikawa
Summary: In this study, different battery compositions were tested for all-solid-state lithium ion batteries operating at temperatures ranging from 30 degrees C to 120 degrees C. The MgH2/3LiBH(4)·LiI/Acetylene Black carbon vertical bar 80Li(2)S-20P(2)S(5) vertical bar Li cell showed the best performance with an initial capacity of 1570 mAh/g at 30 degrees C.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Thermodynamics
Yuan Hu, Mostafa Abuseada, Abdalla Alghfeli, Saurin Holdheim, Timothy S. Fisher
Summary: This study presents a method for measuring the thermal diffusivity of thin disk samples at high temperatures using a modified angstrom ngstrom's method, along with nondestructive temperature measurements using an infrared camera. The results demonstrate excellent agreement with reference values obtained by other methods, validating the accuracy of the proposed method.
JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME
(2022)
Article
Physics, Applied
Sizhe Liu, Kyle C. Smith
Summary: This study introduces a method that combines the efficiency of machine-learning models with the accuracy of ab initio calculations to elucidate the importance of Prussian blue analogs in aqueous electrochemical separations and energy storage, analyzing the structural stability and electrochemical activity of nickel hexacyanoferrate.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Luis M. Antunes, Ricardo Grau-Crespo, Keith T. Butler
Summary: Machine learning is increasingly used in computational materials science for effective modeling of the chemistry of materials. This study derives distributed representations of compounds only from their chemical formulas and introduces a method called SkipAtom for learning distributed representations of atoms. The compound representations are evaluated on various tasks and found to be competitive with existing benchmarks and even superior in cases where only composition is available.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Aniruddh Shrivastava, Vu Q. Do, Kyle C. Smith
Summary: NASICON materials, particularly sodium titanium vanadium phosphate (NTVP), show promising selectivity for the reversible capture of sodium ions compared to other alkali and alkaline-earth metal ions. The electrochemical performance of the NTVP electrode demonstrates its potential for applications in Faradaic deionization (FDI) and selective lithium recovery.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Sahil Tippireddy, Feridoon Azough, Vikram, Frances Towers Tompkins, Animesh Bhui, Robert Freer, Ricardo Grau-Crespo, Kanishka Biswas, Paz Vaqueiro, Anthony V. Powell
Summary: Substitution was used to enhance the thermoelectric performance of chalcopyrite, leading to an improved power factor and reduced lattice thermal conductivity. The substituted materials showed high Seebeck coefficient, high electrical conductivity, and a 3-fold increase in power factor. This study provides a mechanism for scattering phonons and achieving a higher figure-of-merit.
CHEMISTRY OF MATERIALS
(2022)
Article
Multidisciplinary Sciences
Shivani Grover, Keith T. T. Butler, Umesh V. V. Waghmare, Ricardo Grau-Crespo
Summary: Using density functional theory, this study investigates the thermodynamic, electronic, and ferroelectric properties of BiCoxFe1-xO3 solid solutions. It finds that cobalt substitution can reduce the band gap and increase the spontaneous polarization. The study also discusses the attractive interaction between cobalt impurities and predicts phase separation into a cobalt-rich phase.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Chemistry, Physical
Mostafa Abuseada, R. Mitchell Spearrin, Timothy S. Fisher
Summary: This article introduces a new solar-thermal methane pyrolysis process that produces hydrogen gas and high-value graphitic carbon product in a fibrous carbon medium. The process reaches steady-state operation quickly and the graphitic product can be easily extracted from the solar reactor.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Computer Science, Artificial Intelligence
Luis M. Antunes, Keith T. Butler, Ricardo Grau-Crespo
Summary: Models constructed with machine learning techniques can be used to scan the space of inorganic materials and predict the thermoelectric behavior of novel materials with lower computational cost and good performance, providing a new method for the design of new thermoelectric materials.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Alejandro Garrote-Marquez, Lucas Lodeiro, Rahul Suresh, Norge Cruz Hernandez, Ricardo Grau-Crespo, Eduardo Menendez-Proupin
Summary: Hydrogen bonds (HBs) in hybrid organic/inorganic halide perovskites are investigated in this study using ab initio molecular dynamics and electronic structure calculations. Geometrical criteria for HB existence are established based on the hydrogen-acceptor distance and donor-hydrogen-acceptor angle. The HBs dynamically break and form at the simulated temperature (350 K), with lifetimes ranging between 0.1 and 0.3 ps. The impact of HBs on the vibrational spectra is evaluated and it is found that N-H stretching modes in perovskites are redshifted and asymmetrically deformed.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Jose J. Plata, Ernesto J. Blancas, Antonio M. Marquez, Victor Posligua, Javier Fdez Sanz, Ricardo Grau-Crespo
Summary: Nanostructuring is an effective approach to improve the thermoelectric behavior of materials. However, the effectiveness is limited if excessively small particle sizes are necessary to decrease the lattice thermal conductivity. This study combines ab initio calculations and machine learning to systematically investigate the thermoelectric properties of nanostructured AgInTe2, showing that ZT values up to 2 can be achieved at 700 K with an average grain size in the range of 10-100 nm.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Vu Q. Do, Erik R. Reale, Irwin C. Loud, Paul G. Rozzi, Haosen Tan, David A. Willis, Kyle C. Smith
Summary: Faradaic deionization (FDI) is a promising technology for energy-efficient water desalination. By using porous electrodes containing redox-active materials, a symmetric FDI flow cell demonstrated the capability to produce freshwater from concentrated brackish water, reduce the salinity of hypersaline brine, and produce effluent near freshwater salinity from seawater-level salinity. These achievements were enabled by using flow-through electrodes with high areal-loading of nickel hexacyanoferrate (NiHCF) Prussian Blue analogue intercalation material and embedding micro-interdigitated flow fields in the electrodes to minimize active-material loss.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Shivani Grover, Stefan Burger, Keith T. Butler, Karina Hemmer, Pia Vervoorts, Gregor Kieslich, Ricardo Grau-Crespo
Summary: ABX(3) molecular perovskites are receiving attention in the field of ferroelectrics and barocalorics, as their mechanical properties play an important role. The modular building principle of perovskite motif allows systematic studies on the interplay of composition, structure, and properties. In this study, the impact of M2+ metal species on the mechanical properties of [(nPr)(3)(CH3)N]M(C2N3)(3) molecular perovskite series was investigated through lattice dynamic calculations and high-pressure powder X-ray diffraction. The relationship between geometric factors and mechanical properties, evaluated using bulk modulus, agrees with chemical intuition. These results contribute to the better understanding and design of materials with targeted macroscopic properties.
Article
Chemistry, Physical
Vasileios Fotopoulos, Ricardo Grau-Crespo, Alexander L. Shluger
Summary: Using DFT calculations and grand canonical thermodynamic analysis, we determined the equilibrium molar fractions of copper vacancies (V-Cu), hydrogen interstitials (H-i), and their complexes in bulk Cu over a wide range of temperature and hydrogen pressure values. Our results demonstrate that the molar fractions of both V-Cu and H-i are generally low, consistent with experimental data. The formation of H-i-V-Cu complexes has lower energy compared to isolated defects; however, the presence of hydrogen has a minimal impact on the increase in vacancy molar fraction at hydrogen pressures below 100 bar. Only at relatively high hydrogen pressures (>10 kbar) in the presence of Cu vacancies, the molar fraction of hydrogen reaches the same order of magnitude as that of vacancies. These findings impose thermodynamic limits on hydrogen-induced vacancy clustering and void formation in bulk Cu.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Multidisciplinary
Yuan Hu, Mostafa Abuseada, Abdalla Alghfeli, Saurin Holdheim, Timothy S. Fisher
Summary: This study proposes a Bayesian analysis method that uses a parametric surrogate model in the form of polynomial chaos to accelerate the thermal diffusivity physical model for high-temperature determination. The No-U-Turn sampler is employed to improve the efficiency of the MCMC sampler.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2024)
Article
Energy & Fuels
Mostafa Abuseada, Timothy S. Fisher
Summary: This study presents a scalable route for continuous solar-thermal methane pyrolysis, using a roll-to-roll mode of operation with a fibrous carbon substrate. It converts natural gas into hydrogen and high-quality carbon product with virtually no CO2 emission, offering a promising solution to decarbonize fossil fuels.