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
Juhee Dewangan, Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: This study investigates the hydrogen storage performance of Li-decorated psi-graphene using density functional theory simulations. The results show that Li atoms strongly bind with psi-graphene, allowing for the binding of multiple hydrogen molecules with suitable binding energy, high gravimetric capacity, and optimal desorption temperature. The Li-decorated psi-graphene demonstrates potential for high-capacity hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Energy & Fuels
Ge Wu, Shuli Gao, Chunling Zhang, Xinhui Zhang, Jinbo Hao, Baonan Jia, Xiaoning Guan
Summary: This paper proposes a solution to store hydrogen using a nitrogen-doped Me-graphene decorated with lithium. The adsorption capacity of hydrogen molecules was studied, and it was found that the maximum adsorption number and corresponding gravimetric densities varied for different nitrogen doping positions.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Physical
Heera T. Nair, Prafulla K. Jha, Brahmananda Chakraborty
Summary: The hydrogen storage capacity of zirconium doped psi-graphene was investigated using Density Functional Theory, and the structural stability of the system was verified through ab-initio Molecular Dynamics simulations. The results demonstrate that the system exhibits excellent hydrogen storage performance and can serve as a stable and recyclable hydrogen storage medium.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
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
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
Green & Sustainable Science & Technology
A. Sihag, Y. I. A. Reyes, Y. -C. Lin, M. S. Dyer, H. -Y. Tiffany Chen
Summary: This study investigates the hydrogen dissociation, adsorption, and spillover on Pt-4 supported on defective graphene. The presence of vacancy defects improves the hydrogen adsorption and spillover, and enhances the metal-support interactions.
MATERIALS TODAY SUSTAINABILITY
(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)
Article
Chemistry, Multidisciplinary
Paul Geerlings, Frank De Proft
Summary: The necessity of incorporating new external variables in the context of conceptual DFT (CDFT) is discussed. Electric and magnetic fields, mechanical forces, and confinement are proposed as valuable new variables. The study shows that these new variables are important for understanding chemical phenomena under different conditions.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Liang Zhang, Dahua Ren, Wei Ding
Summary: The hydrogen storage properties of a g-C3N4 monolayer decorated with both Mg and Li were investigated. The study found that both Mg and Li atoms can transfer their electronic charges to the monolayer, transforming it from a semiconductor to a metallic conductor configuration. This configuration creates a local electric field that polarizes hydrogen molecules and enhances their adsorption ability. Mg atoms have a stronger adsorption capacity than Li atoms due to the transfer of more charges, while Li atoms are more active and easier to lose outermost electrons. The combination of Mg and Li results in a high hydrogen storage capacity of 10.01 wt %, paving the way for improved hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
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
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
Aysenur Gencer, Sezgin Aydin, Ozge Surucu, Xiaotian Wang, Engin Deligoz, Gokhan Surucu
Summary: In this study, the hydrogen storage properties of Li-decorated Hf2CF2 MXene layer were investigated using first-principles calculations. The results show that the Li-decorated layer exhibits stable and convenient adsorption characteristics, making it a promising candidate for hydrogen storage applications.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Vaishali Sharma, Basant Roondhe, Sumit Saxena, Alok Shukla
Summary: Rapid advances in catalysis require microscopic understanding, but experimental insights are limited. Density functional theory can guide experimental searches for catalysts. Graphene quantum dots show potential as efficient catalysts, and their properties can be enhanced through doping and functionalization.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Quanguo Jiang, Yushuai Qian, Yuqing Liu, Min Huang, Zhimin Ao
Summary: The effects of strain on the adsorption of CO, O2, SO2, and H2O molecules on Ni-SG were investigated using first principles calculations. It was found that compressive strain increases the adsorption energies of all molecules, while tensile strain preferentially adsorbs CO and O2 molecules. Furthermore, tensile strain facilitates the LH mechanism and hinders the ER mechanism on Ni-SG. Overall, tensile strain enhances the sulfur and water resistance of Ni-SG and promotes CO oxidation reactions.
CHINESE CHEMICAL LETTERS
(2023)
Review
Environmental Sciences
Binghua Jing, Juan Li, Chunyang Nie, Junhui Zhou, Didi Li, Zhimin Ao
Summary: This review systematically summarizes the flow line of DFT calculations for heterogeneous P-AOPs, including the activation and degradation sites, processes, and influential factors. Additionally, it proposes primary evaluation criteria for the activation mechanism of persulfate, aiming to promote the development of P-AOPs.
CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Qiuyan Huang, Xin Liu, Ze Zhang, Lianli Wang, Beibei Xiao, Zhimin Ao
Summary: Hydrogen production from water electrolysis using renewable electricity is a promising solution to the energy crisis. The performance of the tetragonal 3d-transition metal selenide catalyst for hydrogen evolution electrocatalysis needs improvement. Through density functional theory calculations, the hydrogen evolution reaction of the functional tetragonal 3d-transition metal selenide was investigated, identifying 53 promising candidates with good activity, particularly the functional CuSe systems.
CHINESE CHEMICAL LETTERS
(2023)
Article
Engineering, Environmental
Juan Li, Tao Yang, Ge Zeng, Linqian An, Jin Jiang, Zhimin Ao, Jun Ma
Summary: In this study, a novel LED-activated periodate advanced oxidation process (UVA-LED/PI AOP) was developed and investigated for the degradation of naproxen (NPX) and other micropollutants. The UVA-LED/PI AOP showed a broad-spectrum degradation ability, with hydroxyl radical and ozone being the dominant species responsible for NPX degradation. The pH and irradiation wavelength had a negative effect on NPX degradation, explained by the decreased quantum yield of PI. The UVA-LED/PI AOP could be a promising technology for micropollutant treatment in aqueous solutions.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Engineering, Chemical
Wenhao Li, Chunyang Nie, Xinjie Wang, Haibo Ye, Didi Li, Zhimin Ao
Summary: A nitrogendoped biochar catalyst was developed from alkaline lignin to activate peroxymonosulfate (PMS) for acetaminophen (APAP) degradation. The optimized biochar achieved complete removal of APAP within 15 minutes under specific conditions. The study also revealed the electron-transfer mechanism involved in nonradical carbon/PMS systems.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Z. Xu, J. Li, X. Wang, T. Wang, D. Li, Z. Ao
Summary: By integrating porous metal-organic frameworks as support, platinum as catalytic center, and cobalt as promoter, we obtained a synergistic and stable Pt-Co/UiO-66 catalytic system for efficient oxidation of various volatile organic compounds (VOCs). This catalytic system exhibited superior performance compared to monometallic catalysts in the oxidation of toluene, n-hexane, and ethyl acetate. Additionally, Pt-Co/UiO-66 showed high reusability, resistance to water and CO2, long-term stability, and structural integrity.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Xiaowen Xie, Mingshan Zhu, Fei Xiao, Yongjie Xiang, Huanran Zhong, Zhimin Ao, Haibao Huang
Summary: We developed ultrafine Co clusters confined in mesoporous silica nanospheres containing N-doped carbon (NC) dots (named Co/NC@mSiO2) via a double-confinement strategy, demonstrating unprecedented catalytic activity and durability for removal of various organic pollutants even in extremely acidic and alkaline environments. Co/NC@mSiO2 featured strong adsorption and charge transfer capability for peroxymonosulphate (PMS), leading to efficient O-O bond dissociation and pollutant degradation. The interaction between Co clusters and mSiO2 containing NC dots played a crucial role in enhancing the catalytic performances.
Review
Engineering, Environmental
Xinyuan Xu, Lei Shi, Shu Zhang, Zhimin Ao, Jinqiang Zhang, Shaobin Wang, Hongqi Sun
Summary: Biomass is a renewable, sustainable, and clean energy resource that can be used to combat the depletion of fossil fuels. Photocatalytic reforming is a novel technology that utilizes solar energy to convert biomass into hydrogen and valuable chemicals. This review focuses on the photoreforming of lignocellulose, particularly lignin, due to its complex and stubborn structure. The breakage of the β-O-4 linkage in lignin can be achieved through oxidation and reduction, and this review discusses different dissociation strategies and the selection of photocatalysts. Challenges related to photocatalysts, solvent, and post-treatment are identified, and potential solutions are provided.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Engineering, Environmental
Jiali Peng, Peng Zhou, Hongyu Zhou, Bingkun Huang, Minglu Sun, Chuan-Shu He, Heng Zhang, Zhimin Ao, Wen Liu, Bo Lai
Summary: The mechanism of carbon nanotubes (CNTs)-driven periodate (PI) activation for the oxidation of phenols was investigated. It was found that CNTs can strongly boost PI activation by forming high-potential metastable intermediates (CNTs-PI*). The adsorption of phenols on CNT surfaces and the electronic properties of CNTs play critical roles in the oxidation process.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Environmental Sciences
Chunyang Nie, Zhenhua Dai, Lijia Wan, Binghua Jing, Xiaoguang Duan, Shaobin Wang, Bo Lai, Zhimin Ao
Summary: Carbocatalyst/persulfate is a green, highly oxidative system for decontaminating refractory aqueous organic pollutants. The interfacial electric field (IEF) is used to alter the catalytic activity and selectivity of carbon/persulfate systems via the field-dipole effect. Positive IEF induces/reinforces the nonradical oxidation pathway, while different persulfate activation pathways can be induced under negative IEF. This work extends the application of the interfacial electric field in persulfate-based advanced oxidation processes.
Article
Chemistry, Physical
Liang Zhang, Yun Sun, Rile Ge, Wenhui Zhou, Zhimin Ao, Junhu Wang
Summary: The systematic and novel formation pathway of singlet oxygen (O-1(2)) on single iron atom during advanced oxidation process was investigated and revealed. Graphitic carbon matrix supported single iron atom and iron nanoclusters configurations as model catalysts were synthesized via calcinating Prussian blue, which showed admirable catalytic efficiency towards bisphenol A (BPA) oxidation even under high salinity conditions. This study proposed novel insights into direct O-1(2)-modulated mechanism via Fe-N-4 configuration, providing essential atomic-scale understanding of FeNx/PMS based Fenton-like system, as well as a new strategy for the practical environmental remediation with high salinity.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2023)
Article
Chemistry, Physical
Yun Sun, Jiachun Cao, Qianyu Li, Didi Li, Zhimin Ao
Summary: In this study, the intrinsic factors of peroxymonosulfate (PMS) activation were investigated using a series of transition metal-doped single-atom catalysts. The adsorption energy of PMS and the electronic properties of the catalysts were correlated using the d-band theory. A machine learning model was built to reveal the underlying pattern between easily obtainable properties and energy barriers. A novel intrinsic descriptor based on electronic and geometric features was proposed, which can efficiently predict the performance of unknown catalysts.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Nanoscience & Nanotechnology
Xiaopeng Huang, Keon-Han Kim, Haeseong Jang, Xiaonan Luo, Jingfang Yu, Zhaoqiang Li, Zhimin Ao, Junxin Wang, Hao Zhang, Chunping Chen, Dermot O'Hare
Summary: Defect engineering is an effective approach for designing high-performance electrocatalysts. This study presents a bottom-up strategy to prepare free-standing NiFe layered double hydroxide nanoplatelets with abundant internal defects, which exhibit superior electrocatalytic activity compared to traditional methods.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Qianyu Li, Wenlang Li, Jiachun Cao, Junhui Zhou, Didi Li, Zhimin Ao
Summary: This study investigates the effect of water vapor on the oxidation of formaldehyde using a single-atom catalyst. The results show that water vapor can lower the energy required to form crucial intermediates, thereby promoting the oxidation reaction. Additionally, water vapor delays the entrance of oxygen into the reaction, sustaining the catalytic cycle. This study provides important insights into the role of water in the oxidation of formaldehyde.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Physical
Chunyang Nie, Jinlong Wang, Bihai Cai, Bo Lai, Shaobin Wang, Zhimin Ao
Summary: This review discusses the recent advances of molybdenum disulfide (MoS2) based materials as effective catalysts in persulfate-based advanced oxidation processes (PS-AOPs). MoS2, as a polymorphic layered material, shows variable physicochemical properties and can be used as a cocatalyst/catalyst to activate persulfate. The review compares the properties of different MoS2 polytypes and their applications in PS-AOPs, and also addresses modifications on MoS2 and the persulfate activation processes.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2024)