Article
Energy & Fuels
Chaitanya Gend, Ajay Chaudhari
Summary: In this study, the hydrogen uptake properties of Be doped carbon nanoring structures were investigated using density functional theory. The results showed that the doping of Be enhanced the stability of the carbon nanoring structures and increased their hydrogen adsorption capacity. The position of the doping site affected the number of hydrogen molecules adsorbed and the hydrogen uptake capacity.
JOURNAL OF ENERGY STORAGE
(2022)
Article
Chemistry, Physical
Brahamananda Chakraborty, Pranoy Ray, Nandini Garg, Srikumar Banerjee
Summary: Titanium-modified Psi-Graphene has been shown to have high stability, 100% recyclability, and high hydrogen storage capacity with suitable desorption temperature, making it a potential material for hydrogen storage in the future clean, green hydrogen economy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Antara Vaidyanathan, Vaibhav Wagh, Chandra Sekhar Rout, Brahmananda Chakraborty
Summary: Using Density Functional Theory (DFT) simulations, this study investigated the hydrogen storage capability in zirconium-doped 2D CTF-1, finding the system to be stable and capable of high-capacity H-2 storage. It is proposed that zirconium-doped 2D CTF-1 could serve as a potential H-2 storage device.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Jinbo Hao, Feng Wei, Xinhui Zhang, Long Li, Changcheng Chen, Ge Wu, Liyuan Wu, Dan Liang, Xiaoguang Ma, Pengfei Lu, Haizhi Song
Summary: By utilizing first principles calculations, Li-decorated N-doped PG was identified as a promising material for hydrogen storage, with a maximum hydrogen gravimetric density of 7.88 wt%. The study provides valuable insights into the potential of Li-decorated N-doped PG as an efficient hydrogen storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Green & Sustainable Science & Technology
Zhenluo Yuan, Dafeng Zhang, Guangxin Fan, Yumei Chen, Yanping Fan, Baozhong Liu
Summary: The synthesis of highly stable catalysts for NaAlH4 de/hydriding kinetics and cycle stability is crucial. In this study, N-doped carbon coated two-dimensional layered Ti3C2 (Ti3C2/NC) catalyst was synthesized and showed remarkable improvement in the dehydrogenation properties of NaAlH4, with enhanced dehydrogenation kinetics and stability. The formation of Ti-species during ball milling and the interaction between pyridinic-N and Ti-0 were found to be responsible for the enhanced hydrogen storage performance of NaAlH4.
Article
Chemistry, Physical
Ajit Kundu, Brahmananda Chakraborty
Summary: Through Density Functional Theory simulations, Yttrium-doped Triazine has been identified as a promising material for reversible hydrogen storage, with a storage capacity of 7.3 wt% and an average binding energy of -0.33 eV/H-2. The structural stability and metal clustering have been confirmed through Molecular Dynamics simulations, and the mechanism of interaction has been explored. This research shows great potential for Yttrium-doped Triazine as an environmentally friendly alternative fuel for transportation.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Review
Chemistry, Physical
N. A. Ali, M. Ismail
Summary: Energy is an essential requirement in daily life, currently fulfilled by fossil fuels, but non-renewable fossil fuels are estimated to plummet rapidly in the next 20 years. The world will face an energy shortage and need a new environmental method of energy generation. Solid-state hydrogen storage is a key challenge, with NaAlH4 considered an attractive material that can be enhanced by adding catalysts and doping.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Yafei Zhang, Pingping Liu, Xiaoling Zhu
Summary: The H-2 adsorption characteristics of Li-decorated siliconene were predicted using DFT, showing that double-sided siliconene can store up to 12 H(2) molecules and release them gradually at a suitable desorption temperature of 281 K, making it a promising candidate for hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
K. C. Bhamu, Jin Suk Chung, Sung Gu Kang
Summary: In this study, a compound for liquid organic hydrogen carrier (LOHC) applications was designed and its dehydrogenation reaction was investigated. The compound was found to be dynamically and chemically stable, and N-substitution was suggested to lower the dehydrogenation energy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Riri Jonuarti, Suprijadi
Summary: This study investigates the adsorption behavior of hydrogen on tiny titanium dioxide clusters decorated on ultra-small boron nitride nanotubes using density functional theory calculations. The results show that Ti-n(O-2)(n)/BNNT is a stable material that can adsorb a large number of H-2 molecules. Additionally, the adsorption of H-2 causes a shift in the geometry of Ti-n(O-2)(n)/BNNT.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Xuecheng Zhou, Shasha Yang, Huan Yang, Shuai Gao, Xiaohong Yan
Summary: This study optimized the catalytic performance of Cu5 clusters by doping heteroatoms, and found that Cu5Ni, Cu5Pt, and Cu5C are potential alternatives to Pt-based catalysts with higher catalytic performance.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Megha, Krishnakanta Mondal, Tapan K. Ghanty, Arup Banerjee
Summary: In this study, the validity of the gold-hydrogen analogy is examined through the investigation of small-sized H-doped gold clusters. The study shows that the electronic properties and adsorption/activation characteristics of H-doped gold clusters remain very similar to those of pristine gold clusters.
Article
Engineering, Chemical
Ratshilumela S. Dima, David Magolego Tshwane, Katekani Shingange, Rosinah Modiba, Nnditshedzeni E. Maluta, Rapela R. Maphanga
Summary: In this study, the adsorption behavior of NH3 and NO2 molecules on undoped and Sn-doped ZnO (101) surfaces was investigated using density functional theory. The results showed that both molecules adsorb via chemisorption rather than physisorption.
Article
Chemistry, Physical
Matthias Enders, Chao Zhu, Maximilian Kleber, Georg Derscheid, Ruediger Berger, Hans-Dieter Bauer, Birgit Scheppat
Summary: The hydrogen content during ab-/desorption of complex metal hydrides can be monitored via FTIR-ATR spectroscopy. Changes in the surface morphology of the pellet sample during cycling may affect the spectral changes and degrade the optical signal stability. Investigation of the desorption behavior of TiCl3-doped NaAlH4 compacts showed that optical signal degradation occurs with increasing ab-/desorption cycles, and temperature changes during cycling further contribute to the signal degradation. The roughening of the pellet surface observed through SEM and SFM measurements is attributed to cycling. Different approaches have been explored to ensure long-term signal coupling for reliable optical monitoring, and dimensional changes in surface flatness were identified as the primary factor controlling the optical signal quality. The findings have implications for the improvement of measurement methods and the development of fuel level sensors for solid-state hydrogen storage systems.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Hai-Ru Li, Ceng Zhang, Wan-Biao Ren, Ying-Jin Wang, Tao Han
Summary: Based on density functional theory, this paper investigates the electronic properties and hydrogen storage properties of M2B7 (M = Be, Mg, Ca) clusters systematically. It is found that the global minimal structures of Be2B7, Mg2B7, and Ca2B7 are heptagonal biconical structures, with the alkaline earth metals located at the top. The M2B7 clusters exhibit good hydrogen storage capabilities, exceeding the hydrogen storage target set by the US Department of Energy in 2017. The clusters can achieve reversible adsorption of H2 molecules at normal temperature and pressure, making them a promising new nano hydrogen storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
