Article
Energy & Fuels
Jizhao Zou, Minhai Zheng, Hongliang Wu, Zhangjing Pan, Jingyou Xu, Xierong Zeng, Tongbin Lan, Yuechao Yao, Zhangjian Li
Summary: A FeP/Fe2P heterojunction embedded in N, S, P-doped carbon (FeNSPC) catalyst was synthesized through a facile in-situ pyrolysis method. Compared with the control sample FeP/Fe2P heterojunction embedded in N, P-doped carbon (FeNPC), FeNSPC exhibited higher oxygen reduction reaction (ORR) activity. The S-doping strategy modulated the electronic structure of the FeP/Fe2P heterojunction and carbon matrix, resulting in the superior ORR activity of FeNSPC. The importance of FeNSPC in the field of catalysis is rated as 8 out of 10.
JOURNAL OF ENERGY STORAGE
(2023)
Article
Chemistry, Physical
Nishchal Bharadwaj, Akhil S. Nair, Sandeep Das, Biswarup Pathak
Summary: This study proposes fullerenes as active catalysts for Li-air batteries and investigates the reaction mechanisms and final products of C-20, C-40, C-60, and C-180 fullerenes. The study establishes a relationship between size and activity and finds that the surface distribution of pentagons and hexagons on different fullerenes significantly affects their catalytic activity.
ACS APPLIED ENERGY MATERIALS
(2022)
Review
Materials Science, Multidisciplinary
Chun-Jie Li, Guang-Cun Shan, Chun-Xian Guo, Ru-Guang Ma
Summary: In this review, the recent advances in Pd-based ORR electrocatalysts are summarized and the relationship between nanostructure and catalytic performance is analyzed. The ORR mechanism and performance indicators in both alkaline and acidic media are introduced, followed by the synthetic methods for Pd-based nanoparticles. The design strategies of efficient Pd-based ORR catalysts are emphasized, considering the composition, crystal phase, morphology, and support effects. The review concludes with possible opportunities and future prospects for Pd-based nanomaterials in ORR.
Article
Chemistry, Multidisciplinary
Chen Xu, Yanli Niu, Shuaiqi Gong, Xuan Liu, Mingze Xu, Tao Liu, Zuofeng Chen
Summary: This study successfully fabricated CoFe@CNTs-NWs nanomaterial with excellent bifunctional electrocatalytic activity and stability through coordination construction-pyrolysis/self-catalyzed growth approach, providing a new avenue for the development of zinc-air batteries.
Article
Engineering, Environmental
Haoran Pan, Xinning Huang, Zhenjie Lu, Zhiqiang Zhang, Baigang An, Dongling Wu, Tao Wang, Xingxing Chen, Fangyi Cheng
Summary: This study presents a hybrid Co-based carbon composite derived from ZIF-67 as a bifunctional ORR/OER electrocatalyst, showing excellent performance and stability in a custom-built Zn-air battery. The catalyst, with multiple active sites including Co-N4, Co-N/SC, C-N/S-C, Co3O4 and CoS, as well as surface and edge defects in the carbon matrix, exhibits highly efficient bifunctional ORR/OER catalytic activity for reversible oxygen electrodes. The catalyst demonstrates competitive performance against state-of-the-art bifunctional ORR/OER electrocatalysts reported to date, positioning it among the best non-precious metal catalysts for reversible oxygen reactions.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Zihao Zhou, Xiaoying Zheng, Manna Liu, Peng Liu, Shengbo Han, Yingru Chen, Bang Lan, Ming Sun, Lin Yu
Summary: In this study, an amorphous/crystalline layered manganese oxide (ACMO) was designed and demonstrated to have excellent oxygen reduction and evolution activities, as well as stability. When used as the air-electrode material for rechargeable zinc-air batteries, ACMO showed outstanding cycling stability and performance.
Article
Chemistry, Physical
Pandiyarajan Anand, Ming-Show Wong, Yen-Pei Fu
Summary: Zinc-air batteries (ZABs) have potential as next-generation batteries, but their slow reaction kinetics hinder their real-world applicability. Developing bifunctional oxygen electrocatalysts that exhibit solid cyclic stability is crucial. Perovskite oxide heterostructures synthesized by combining perovskite oxides with other materials enhance the active sites for bifunctional activity and ZAB application. This review discusses the mechanism involved in ZAB and bifunctional oxygen electrocatalytic activity, focusing on perovskite oxide heterostructure synthesizing strategies and their performance in ZAB, aiming to pave the way for designing inexpensive perovskite oxide-based electrocatalysts and tailoring the active sites for improved energy conversion and industrialization.
ENERGY STORAGE MATERIALS
(2023)
Article
Chemistry, Physical
Ruirui Chai, Xinxin Sang, Shiguo Ou, Jiahao Li, Junling Song, Dawei Wang
Summary: In this study, a Co-N, O-C@C3N4 heterostructure catalyst was synthesized, which exhibit optimized activity for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) due to the synergistic effect of Co-N, O-C and C3N4 in regulating the electrochemical structure. Furthermore, a rechargeable Zn-air battery with the Co-N, O-C@C3N4 catalyst as an air electrode demonstrates high performance with large open-circuit voltage, high peak power density, and long cycle life.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Nanoscience & Nanotechnology
Rahul Jayan, Md Mahbubul Islam
Summary: We studied the electrocatalytic processes in Mg-CO2 batteries using DFT calculations and RuO2 as a cathode catalyst. Adsorption of Mg and interaction with CO2 were found to be the initiation steps, but the formation of carbonate and oxalate intermediates at the catalytic site was thermodynamically unfavorable. MgC2O4 was predicted as the discharge product, but it is thermodynamically unstable and expected to decompose into MgCO3, MgO, and C.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Environmental
Lin-Bo Huang, Lu Zhao, Yun Zhang, Hao Luo, Xing Zhang, Jianan Zhang, Hui Pan, Jin-Song Hu
Summary: The morphology and structure of carbon shells significantly affect the performance of FeCo catalysts in Zn-air batteries. Well-graphitized carbon shells can maintain the stability and ORR activity of FeCo nanocrystals, while disordered and defect-rich carbon shells lead to a decrease in activity.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Engineering, Environmental
Haroon Hayat, Tayyaba Noor, Naseem Iqbal, Rabia Ahmed, Neelam Zaman, Yan Huang
Summary: For metal air batteries, the synthesis of efficient non-precious metal-based electrocatalysts is crucial. In this study, Cu MOF and its g-C3N4 based composites were prepared and characterized. The Cu MOF and g-C3N4-based electrode synergistically enhanced the electrochemical process, improving electron transport and charge transfer efficiency. The composite Cu MOF (5 wt%) showed high stability and improved performance in oxygen reduction reaction (ORR) analysis.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Yiqiao Wang, Siyuan Pan, Yong Guo, Shichao Wu, Quan-Hong Yang
Summary: This study reports the use of lithium phthalimide-N-oxyl (LiPINO) as a phase transfer catalyst (PTC) to promote Li2O2 formation and its reversible decomposition, improving the performance and stability of Li-O-2 batteries.
ENERGY STORAGE MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Mei Wang, Yi Long, Huifang Zhao, Wenjuan Zhang, Liyong Wang, Ruifeng Dong, Hua Hou, Huiqi Wang, Xiaoguang Wang
Summary: A scalable dealloying strategy was proposed to fabricate highly efficient Al-NiCo2O4 catalyst, which exhibited excellent catalytic activities for oxygen reduction and evolution reactions. It showed promising performance as a cathode catalyst in rechargeable zinc-air batteries, with high capacity, competitive power density, and long cycling stability.
Article
Chemistry, Physical
Nanping Deng, Qiang Zeng, Yang Feng, Hongjing Gao, Gang Wang, Jing Yan, Tinglu Zheng, Yong Liu, Weimin Kang, Bowen Cheng
Summary: The study developed a strategy to prepare CoP nanoparticles embedded in three-dimensional porous network-like structured N, O co-doped carbon nanofibers. The resulting material showed enhanced ORR/OER activity and was used as a bi-functional electrocatalyst in rechargeable zinc-air batteries. The zinc-air battery with the CoP@N, O co-doped PCNF catalyst exhibited high specific capacity and energy density, and stable cycling performance.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Yaru Wang, Peng Zhang, Shuxin Zhang, Yukun Sun, Jiulin Wang, Xiaoqin Zeng, Yanna Nuli
Summary: The activity of catalysts in air cathodes greatly affects the electrochemical performance of primary Mg-air batteries. Perovskites have attracted attention for their high catalytic activity in oxygen reduction reaction (ORR), unique structure, simple synthesis, and low cost. This study reports a series of La1-xBax-Ni0.5Mn0.5O3 (x = 0.1, 0.2, 0.3, 0.4, 0.5) catalysts, which show a volcano curve in ORR catalytic performance with the increase of doping amount, and the highest activity is achieved at 30% Ba2+ content. Experimental and computational results explain the enhancement in terms of O2 adsorption capacity, oxygen vacancies formation, increased content of adsorption active site, and the upshift of Mn-3d band center toward the Fermi level, thereby facilitating the O2 adsorption and reducing the energy barrier of the rate determining step of ORR. The Mg-air battery with the La0.7Ba0.3Ni0.5Mn0.5O3 catalyst exhibits a high discharge voltage of 1.37 V and a maximum power density of 65.224 mW•cm-2, indicating its great potential in practical Mg-air batteries.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Sayani Mukherjee, Amitabha Das, Anish Kumar Das, Azmi Sheriff, Kesiya Sunny, Akhil S. Nair, Subhrajyoti Bhandary, Rohit Bhowal, Deepak Chopra, Biswarup Pathak, Seiji Yamazoe, Sukhendu Mandal
Summary: Atom precise metal nanoclusters with customized surface structures play an important role in understanding surface engineering mechanisms for specific applications. In this study, a single copper atom doping was performed on a widely studied Au11(PPh3)7Cl3 nanocluster, resulting in the formation of a bimetal nanocluster Cu1Au11(PPh3)7Cl2 with a unique Au-Cu surface motif. The unsaturated copper atom in this motif acts as an active catalyst for Sonogashira reaction, showing reversed selectivity compared to the catalytically inactive Au11 nanocluster. Theoretical calculations support the unsaturated Cu atom as the active site and a single-atom catalyst in the nanocluster.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Arunendu Das, Sandeep Das, Biswarup Pathak
Summary: The Haber-Bosch process with Fe-based catalysts remains the predominant method for ammonia production, despite its challenging conditions and high energy consumption. Through density functional theory calculations, this study investigates the influence of iron adatoms on the (110) surface of pure iron catalysts on the electrocatalytic N-2 reduction reaction (NRR) activity. It is demonstrated that the presence of adatoms promotes NRR via an alternating associative mechanistic pathway, with a barrierless rate determining step (*NNH formation). Additionally, the adatom-based catalyst exhibits a lower working potential compared to previously reported Fe(110) surface and Fe-nanocluster based catalysts. These findings provide insights for exploring the effects of atomicity on catalyst surfaces in various catalytic reactions.
CHEMISTRY-AN ASIAN JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Sanjeev Kushwaha, Mahendra Kumar Awasthi, Amitabha Das, Biswarup Pathak, Sanjay Kumar Singh
Summary: A diruthenium molecular catalyst exhibited high catalytic activity, with a turnover number of 93,200, compared to mono-nuclear ruthenium catalysts for hydrogen production from formic acid. The catalyst showed high long-term stability over 60 days and outperformed other similar catalysts.
INORGANIC CHEMISTRY
(2023)
Article
Multidisciplinary Sciences
Davood Sabaghi, Zhiyong Wang, Preeti Bhauriyal, Qiongqiong Lu, Ahiud Morag, Daria Mikhailovia, Payam Hashemi, Dongqi Li, Christof Neumann, Zhongquan Liao, Anna Maria Dominic, Ali Shaygan Nia, Renhao Dong, Ehrenfried Zschech, Andrey Turchanin, Thomas Heine, Minghao Yu, Xinliang Feng
Summary: By using a positively charged two-dimensional poly(pyridinium salt) membrane (C2DP) as the graphite electrode skin, the durability problem of graphite electrode can be overcome. The large-area C2DP coating on the graphite electrode alleviates the electrolyte and the ultrathin C2DP with high anion-transport capability prevents cation/solvent co-intercalation into the graphite electrode. The C2DP-covered graphite electrode demonstrates impressive PF6- intercalation durability with high capacity retention and Coulombic efficiencies.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Anagha Jose, Arijit Jana, Tanvi Gupte, Akhil S. Nair, Keerthana Unni, Ankit Nagar, Amoghavarsha R. Kini, B. K. Spoorthi, Sourav Kanti Jana, Biswarup Pathak, Thalappil Pradeep
Summary: We successfully synthesized vertically aligned nanoplates of the [Co6S8DPPE6Cl6] cluster (Co6) using ambient electrospray deposition (ESD). These nanoplates demonstrate sensitive and selective electrochemical response toward arsenite at concentrations as low as 5 parts per billion. Our work sheds light on the preferential binding of arsenite with Co6, revealing a practical application of atomically precise clusters with societal relevance.
ACS MATERIALS LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Sneha Mittal, Souvik Manna, Milan Kumar Jena, Biswarup Pathak
Summary: An important pursuit in medical research is to develop a fast and low-cost technique capable of sequencing the entire human genome (DNA) and epigenome (methylated DNA) de novo. Such a method would enable the advancement of personalized medicines and a universal cancer screening test.
ACS MATERIALS LETTERS
(2023)
Article
Chemistry, Physical
Sayani Mukherjee, Priyanka Chandrashekar, Irin Elizabeth Aby, Sneha Mittal, Anish Varghese, Biswarup Pathak, Sukhendu Mandal
Summary: Anion-templated silver nanoclusters with diverse structures have attracted significant attention. In this study, a chlorine-templated silver nanocluster was successfully synthesized and its structure was determined to be a chlorine-centered Ag-19 cage. The bulky substituent of the ligand was found to influence the arrangement of the silver skeleton, which resulted in different emission properties of the clusters.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Amrita Chatterjee, Jiamin Sun, Kuber Singh Rawat, Veronique Van Speybroeck, Pascal van der Voort
Summary: Two donor-acceptor type tetrathiafulvalene (TTF)-based covalent organic frameworks (COFs) were studied as electrodes for symmetric supercapacitors in different electrolytes. The charge storage mechanism of IL electrolyte based supercapacitors depends on the micro pore size and surface charge density of COFs, which can be altered by different electron acceptor building blocks. The combination of these factors enhances the charge storage in highly microporous COFs. DFT calculations support this finding.
Article
Materials Science, Multidisciplinary
Milan Kumar Jena, Diptendu Roy, Sneha Mittal, Biswarup Pathak
Summary: The combination of quantum transport method and machine learning algorithms has achieved high-precision identification of DNA nucleotides. The analysis of transmission function and current-voltage characteristics in a model germanene nanogap shows that all four nucleotides and their combinations can be classified accurately using the Random Forest Classifier algorithm.
ACS MATERIALS LETTERS
(2023)
Article
Electrochemistry
Sandeep Das, Biswarup Pathak
Summary: Tuning the formation of the solid electrolyte interphase (SEI) in dual-ion batteries is key to enhancing their long-term stability. Salt additives, capable of sacrificial reduction, have been shown to protect the working salt. Using ab initio molecular dynamics (AIMD) simulations, this study investigates dual salt electrolyte models with LiNO3 additive in combination with LiPF6 and LiFSI salts to observe the evolution of the SEI layer. The study considers various contact ion pair and solvent separated ion pair models to gain insights into the role of ion solvation shells. The results reveal that the decomposition of the electrolyte at the electrode surface occurs regardless of whether the anions are in contact ion pairs or solvated by solvent molecules, due to their small size and faster diffusion. This detailed study not only highlights the importance of salt additives in SEI formation but also provides insights into the factors beyond salt solvation characteristics that influence the SEI growth process.
BATTERIES & SUPERCAPS
(2023)
Article
Chemistry, Multidisciplinary
Manju P. Maman, Eyyakkandy Nida Nahan, Greeshma Suresh, Arunendu Das, Akhil S. Nair, Biswarup Pathak, Sukhendu Mandal
Summary: Surface-protecting ligands play a crucial role in regulating cluster's core structure. This study investigates the influence of both electronic and steric effects on ligand exchange reactions using aromatic thiolates. The experiments reveal that the ligand with more steric crowding leads to the major product of Au-28 nanocluster, while a decrease in bulkiness results in Au-36. The combined experimental and theoretical results provide insights into the reaction pathways, product formation, and their stability.
Article
Chemistry, Multidisciplinary
Sourav Biswas, Anish Kumar Das, Avirup Sardar, Surya Sekhar Manna, Pradip Kumar Mondal, Maurizio Polentarutti, Biswarup Pathak, Sukhendu Mandal
Summary: A new synthetic approach is developed to create structurally rigid silver nanoclusters, which have great potential for designing functional luminescent materials. These nanoclusters exhibit unprecedented room-temperature photoluminescence emission and can be used as ideal donors for artificial light-harvesting system design.
Article
Chemistry, Multidisciplinary
Arijit Jana, B. K. Spoorthi, Akhil S. Nair, Ankit Nagar, Biswarup Pathak, Tomas Base, Thalappil Pradeep
Summary: In this study, a film of a carborane-thiol-protected tetranuclear copper cluster with characteristic orange luminescence was fabricated and utilized using ambient electrospray deposition. The clusters were deposited at an air-water interface to form a film by charged microdroplets produced by an electrospray tip. The porous surface structure of the film was characterized by different microscopic and spectroscopic techniques. Visible and rapid quenching of the emission of the film upon exposure to 2-nitrotoluene vapours under ambient conditions was observed.
Article
Chemistry, Multidisciplinary
Eti Mahal, Shyama Charan Mandal, Diptendu Roy, Biswarup Pathak
Summary: 2D layered hybrid perovskites are attractive materials for optoelectronic devices due to their interesting properties and chemical flexibility. The excited energy levels of organic spacers can be used to align with the excitonic level of inorganic units in order to meet the requirements of specific optoelectronic devices. Our study explores the electronic structure of perovskites containing different organic spacers and demonstrates the active participation of conjugated ammonium spacers. We also investigate the energy level alignment of various amines and their role in energy transfer and light emission applications.
Article
Chemistry, Multidisciplinary
Diptendu Roy, Shyama Charan Mandal, Amitabha Das, Biswarup Pathak
Summary: In this study, a scalable machine learning approach was designed to establish a scaling relation among reaction intermediates in CO2 reduction reaction. The approach was validated on complex surfaces and successfully predicted adsorption energies. The proposed method promises to improve the interpretability of machine learning in catalysis.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
