Article
Chemistry, Physical
Hayoung Kim, Mohammad Faisal, Sang-In Lee, Jee Yun Jung, Han-Jin Kim, Jihyun Hong, Young-Su Lee, Jae-Hyeok Shim, Young Whan Cho, Do Hyang Kim, Jin-Yoo Suh
Summary: TiFe-based alloys with a secondary AB(2) phase can address the activation issue, leading to improved practical application potential. Adjusting the Cr concentration in the Ti-Fe-Cr alloys can enable activation at room temperature and optimize reversible capacity.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Energy & Fuels
Jian Liang, Guanglong Li, Xin Ding, Yue Li, Zhen Wen, Tong Zhang, Yingdong Qu
Summary: The effect of C14 Laves/BCC phases on the hydrogen storage properties of high entropy hydrogen storage alloys was explored. It was found that the C14 Laves phase plays a crucial role in hydrogen atom diffusion and an appropriate C14 Laves/BCC ratio ensures optimal performance of the BCC phase. The (Ti32.5V27.5Zr7.5Nb32.5)0.94Fe0.06 high entropy hydrogen storage alloy exhibits the highest hydrogen absorption capacity at 150 degrees C.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Materials Science, Multidisciplinary
Abbas Mohammadi, Yuji Ikeda, Parisa Edalati, Masaki Mito, Blazej Grabowski, Hai-Wen Li, Kaveh Edalati
Summary: This study develops high-entropy alloys (HEAs) for room-temperature hydrogen storage through a combination of first-principles calculations and experiments. The HEAs can reversibly store hydrogen in the form of Laves phase hydrides at room temperature with fast hydrogenation kinetics and stable storage performance.
Article
Chemistry, Physical
Peng Gao, Ji-wen Li, Jie Zhang, Guangzhao Wang
Summary: The study demonstrates that a monolayer material based on carbon nitride decorated with magnesium has high hydrogen storage performance, efficiently adsorbing hydrogen molecules with a capacity close to 8 wt%, which exceeds the target value. This material may become a promising carbon-based energy storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Brahmananda Chakraborty, Pratap Mane, Antara Vaidyanathan
Summary: This study investigates the potential of Sc-decorated graphitic carbon nitride for reversible hydrogen storage through Density Functional Theory simulations. The results show that Sc atoms strongly bind to the g-C3N4 structure and can reversibly bind 7 molecules of hydrogen, meeting the requirements for onboard hydrogen storage. The structural integrity and interaction mechanisms of Sc-g-C3N4 are also analyzed, indicating that it may be a high-performance material for reversible hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Yuhua Wei, Feng Gao, Haicai Huang, Gang Jiang
Summary: In this paper, the hydrogen evolution and hydrogen storage characteristics of the two-dimensional B7P2 monolayer were systematically studied using density functional theory. The results showed that the B7P2 monolayer can serve as a stable metal-free catalyst for hydrogen evolution reaction (HER) and has promising hydrogen storage performance.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Xiangfeng Ma, Xin Ding, Ruirun Chen, Wenchao Cao, Qiang Song
Summary: This study investigates the effect of Al content on the microstructure, element distribution, and hydrogen storage properties of (ZrTiVFe)80Al20 and (ZrTiVFe)90Al10 alloys. The results show that increasing Al content can decrease the content and size of C14 Laves phase and improve the hydrogen storage properties.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Wei Jiang, Yi Peng, Yuchen Mao, Hui Wang, Liuzhang Ouyang, Runze Yu, Changqing Jin, Min Zhu
Summary: In this study, high pressure solidification was successfully used to obtain a metastable Y0.7Zr0.24Ti0.06Fe2 alloy with supersaturated Ti in the YFe2 based C15 Laves phase. The segregation of Ti, Y, Zr and multi-phase formation were suppressed, and the resulting HPS alloy consisted of primary C15 phase (C15-1) and secondary C15 phase (C15-2) with 77.1% and 22.9% of the total content, respectively. Additionally, the hydrogen absorption and desorption capacities were substantially increased. This study demonstrates that the combination of high-pressure solidification and alloying is an effective method for exploring new hydrogen storage materials with metastable structure and high performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Wei Jiang, Yi Peng, Yuchen Mao, Hui Wang, Liuzhang Ouyang, Runze Yu, Changqing Jin, Min Zhu
Summary: In this study, a metastable hydrogen storage alloy was successfully synthesized using high pressure solidification, which exhibited improved hydrogen absorption and desorption capacities. The findings demonstrate that the combination of high pressure solidification and alloying is an effective method for exploring new high-performance hydrogen storage materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Ping Ma, Wuhui Li, Erdong Wu
Summary: Minor addition of Sc significantly improves hydrogen activation and storage properties in Ti1-xScxMn1.6-V-0.4 alloys, with the activation properties strongly depending on particle sizes. Samples with smaller particle sizes are difficult to activate.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Energy & Fuels
Poonam Parkar, Ajay Chaudhari
Summary: The hydrogen storage properties of Ti-doped B12C6N6 nanocage were investigated using density functional theory, and it was found that Ti doping can enhance the hydrogen storage capacity of the nanocage. The I12 structure met the target set by the U.S. Department of Energy. The negative formation energies indicated that all the structures were thermodynamically favorable, and the calculated vibrational spectra confirmed the stability of the cages.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Xiyuan Sun, Pengfei Yin, Yi Zhang, Chuanyu Zhang, Xing Feng, Gang Jiang
Summary: In this study, density functional theory (DFT) calculations were used to evaluate the hydrogen storage performance of the high stable La3B18 cluster. The results showed that each La atom could bind up to six H2 molecules, resulting in a gravimetric density of 5.6%. The adsorption energy calculated using the wB97XD functional fell within the desirable binding energy range (-0.126 to -0.179 eV). Various electron density topological analyses revealed the interaction natures in the studied complexes. Ab initio molecular dynamics (AIMD) results indicated efficient release of the H2 molecules. The La3B18 cluster was predicted to be a promising hydrogen storage medium.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Aditya Kumar, Saurav K. Ojha, Nidhi Vyas, Animesh K. Ojha
Summary: In this study, the hydrogen storage capacity of Li-doped B clusters was investigated using density functional theory. The results showed that the clusters adsorb hydrogen molecules in a molecular form, and the addition of Li atoms enhances the adsorption. The clusters remained stable even after hydrogen adsorption at room temperature, and Li5B14 exhibited the highest hydrogen storage capacity at room temperature.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Hua Ning, Guang Wei, Lili Zhao, Zhipeng Meng, Zhiwen Wang, Zhiqiang Lan, Haizhen Liu, Jin Guo, Junlong Deng
Summary: Using density functional theory, it was found that Ti-containing clusters can effectively enhance the adsorption energy and dissociation barrier of hydrogen on the Mg17Al12 surface, promoting hydrogenation reactions. Additionally, H2 molecules can spontaneously dissociate into H atoms on certain Ti-containing surfaces.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Feng Gao, Yuhua Wei, Jiguang Du, Gang Jiang
Summary: The study demonstrates that Li-decorated B2O monolayer shows promising performance in hydrogen adsorption, with improved hydrogen storage capacity and density, as well as good reversible adsorption performance for H2 molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Agustin Spaltro, Sandra Simonetti, Silvia Alvarez Torrellas, Juan Garcia Rodriguez, Danila Ruiz, Alfredo Juan, Patricia Allegretti
APPLIED SURFACE SCIENCE
(2018)
Article
Chemistry, Physical
E. Noseda Grau, G. Roman, A. Diaz Company, G. Brizuela, A. Juan, S. Simonetti
APPLIED SURFACE SCIENCE
(2019)
Article
Spectroscopy
Alejandro Gonzalez Fa, Ignacio Lopez-Corral, Ricardo Faccio, Alfredo Juan, Maria Susana Di Nezio
JOURNAL OF RAMAN SPECTROSCOPY
(2018)
Article
Chemistry, Physical
Valeria Verdinelli, Alfredo Juan, Estefania German
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2019)
Article
Nanoscience & Nanotechnology
Juan Sebastian Ardenghi, Alfredo Juan, Valeria Orazi, Lucas Sourrouille
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2019)
Article
Chemistry, Physical
J. Juan, V Orazi, M. Sandoval, P. Bechthold, A. Hernandez-Laguna, C. Sainz-Diaz, E. A. Gonzalez, M. Jenko, P. Jasen
APPLIED SURFACE SCIENCE
(2019)
Article
Chemistry, Physical
Ana B. Schvval, Alfredo Juan, Gabriela F. Cabeza
APPLIED SURFACE SCIENCE
(2019)
Article
Chemistry, Physical
V Orazi, A. Juan, E. A. Gonzalez, Jorge M. Marchetti, P. Jasen
APPLIED SURFACE SCIENCE
(2020)
Article
Chemistry, Physical
P. Bechthold, V Orazi, A. Juan, J. M. Marchetti
Summary: Using Density Functional Theory with Van der Waals corrections, the adsorption of formic acid on CaO (001) was investigated. Two possible adsorption sites were found with similar structural and bonding behavior. The oxygen atoms in formic acid experienced a significant charge decrease during the adsorption process.
APPLIED SURFACE SCIENCE
(2022)
Article
Physics, Condensed Matter
Julian Juan, Luciana Fernandez-Werner, Pablo Bechthold, Julian Villarreal, Francisco Gaztanaga, Paula Jasen, Ricardo Faccio, Estela A. Gonzalez
Summary: This study investigated the adsorption of Li ions on a silicene surface using first principle calculations. The adsorption energies, electronic structures, and charge density differences were analyzed for different silicene configurations. The effects of defects and doping on the quantum capacity of silicene were also studied.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Martin Esteves, Luciana Fernandez-Werner, Pablo Bechthold, Ricardo Faccio, Alvaro W. Mombru
Summary: In this work, the electronic structure, mechanical properties, and optical properties of one-dimensional angstrom scale titanate derived nanowires were investigated using density functional theory (DFT) and Density Functional based Tight Binding (DFTB). The results show that these nanowires exhibit local stability and flexibility, making them suitable for solar cell applications. Additionally, their sensitization properties were explored, demonstrating their ability to inject electrons from catechol dye under visible light exposure.
Article
Materials Science, Multidisciplinary
Julian Juan, Luciana Fernandez-Werner, Pablo Bechthold, Paula Jasen, Ricardo Faccio, Estela A. Gonzalez
Summary: We performed Density Functional Theory (DFT) calculations with Hubbard methodology (DFT + U) to study Li intercalation and the electronic and thermodynamic properties of doped H2Ti3O7. The calculated voltages of the doped systems were stable and promising, with a small induced magnetic moment and type-n semiconductor behavior. Charge transfer from Li to titanate was observed and phonon densities of states showed H and O peaks at high frequencies. The study also included a thermodynamic analysis, finding stable and promising properties with a Gibbs free energy difference of 252 kJ·mol(-1). The stability sites for Li were determined using Nudged Elastic Band (NEB) and on-the-fly force field machine learning (MLFF) methods. The results provide important insights for future theoretical and experimental works on this Li-ion battery anode material.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Carla Romina Luna, Walter Guillermo Reimers, Marcelo Javier Avena, Alfredo Juan
Summary: Through DFT calculations, the study investigated the geometric and electronic properties of delaminated pyrophyllite and layers resulting from various isomorphic substitutions. The results suggest that the layer thickness and band gap decrease with certain substitutions, and the work function decreases as well. Additionally, the presence of certain substituents leads to paramagnetic behavior in the materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Mehdi Yoosefian, Nazanin Etminan, Alfredo Juan, Elnaz Mirhaji
Article
Chemistry, Multidisciplinary
E. Noseda Grau, G. Roman, A. Diaz Company, G. Brizuela, A. Juan, S. Simonetti