Article
Chemistry, Physical
Xinwen Gai, Hao Sheng, Jingang Wang
Summary: The optical properties of a twist bilayer graphdiyne nanodisk were studied using quantum chemistry and wave function analyses. The twist angle was found to regulate the absorption spectrum, with a red shift observed at lower twist angles and a blue shift at higher twist angles. The twist angle also affected the two-photon absorption and chirality of the system. This study provides theoretical guidance for constructing chiral optical devices based on twist bilayer graphdiyne structures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
Chao Liu, Xiao Han, Rongchao Shi, Siming Qi, Songhua Chen, Liang Xu, Jialiang Xu
Summary: Graphdiyne, a rising star in all-carbon materials, shows great potential in nonlinear optics due to its high optical refractive index, low saturation intensity, and broadband absorption. Researchers are increasingly focusing on the application prospects of Graphdiyne in the field of nonlinear optics.
MATERIALS CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Physical
Lu-Qi Tao, Guanya Wang, Peng Hou, Jiahao Liu, Xianping Chen
Summary: In this article, the adsorption characteristics of single DNA nucleobases and hydrogen-bonded base pairs on monolayer bismuthene were investigated using density functional theory (DFT). The results showed that the interaction strength between adenine, cytosine, guanine, thymine and bismuthene followed the order G > C > A > T, with adsorption energies of 0.83 eV, 0.69 eV, 0.65 eV, and 0.59 eV, respectively. Bismuthene demonstrated potential for selective detection of the four bases due to their distinguishable energy levels. The study also revealed the physisorption nature of the interactions and the importance of a single oxygen atom in stronger interactions with C/G.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Guojun Zhang, Yipin Lv, Xinru Wei, Yuan Yuan, Fangfang Wang, Jin Yong Lee, Baotao Kang
Summary: In recent years, the graphyne family has gained attention for its unique properties. Graphyne nanotubes, being a member of this family, are considered promising materials for various applications. However, their development is still in early stages, with most studies focusing on specific types of nanotubes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Zhihua Zhang, Siyun Qi, Xiaohan Song, Juan Wang, Wenqing Zhang, Mingwen Zhao
Summary: Highly efficient single-atom catalysts (SACs) with maximal metal atom utility rates hold great promise in energy storage devices. This study demonstrates that pyrazine-modified graphyne has the potential to anchor transition metal atoms effectively and function as efficient SACs. The research filtered out bifunctional and trifunctional catalysts with comparable or superior performance to traditional catalysts.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Patrick Serafini, Alberto Milani, Davide M. Proserpio, Carlo S. Casari
Summary: Starting from graphene, an algorithm has been developed to systematically generate 2D carbon crystals with tunable structures and properties. Analysis of structural and topological effects reveals how they can tune relative stability and electronic behavior, providing a rationale for the design of new systems with tailored properties.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
A. You, Y. Liu, J. Xiao, X. Yue, H. Z. Huang, J. G. Song
Summary: In this paper, the hydrogen storage capacity of OLi3 decorated graphyne and graphdiyne was investigated using density functional theory calculation. It was found that OLi3 can effectively improve the hydrogen storage capacity of carbon monolayers, indicating their potential use as promising hydrogen storage candidates.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Manqi Li, Zhenhua Liu, Tian Gao, Shiyao Liu, Hong Yu, Zhao Wang, Hao Sun
Summary: The exploration of efficient single-atom catalysts provides a prospective pattern for the sustainable development of electrocatalytic nitrogen fixation. The BN-Cr-G system, in particular, shows promise as a NRR catalyst with its low limiting potential of -0.63 V.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Guangmin Yang, Zhuo Li, Siqi Wang, Jianyan Lin
Summary: In recent years, the two-dimensional carbon material, graphdiyne (GDY), has gained significant attention in the energy storage field due to its unique properties. This study investigates the effects of doping and metal atom adsorption on the quantum capacitance (C-Q) of GDY using first-principles density functional theory. The results show that doping and adsorption significantly enhance the C-Q of GDY, making it a potential cathode and anode material for supercapacitors.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Manman Ren, Xiangyu Guo, Shengli Zhang, Shiping Huang
Summary: Using density functional theory computations, researchers identified graphdiyne and holey graphyne supported single-atom catalysts (SACs) as promising candidates for electrochemical CO2 reduction reaction (CO2RR). They found 25 catalysts that effectively activate CO2 and inhibit hydrogen evolution, with 8 of them showing higher activity for CH4 production than Cu(211). The study also revealed the impact of support materials on limiting potentials and reaction pathways, and machine learning was used to predict the activity of other SACs.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jing Wan, Zicheng Zuo, Zhen-Zhen Shen, Wan-Ping Chen, Gui-Xian Liu, Xin-Cheng Hu, Yue-Xian Song, Sen Xin, Yu-Guo Guo, Rui Wen, Yuliang Li, Li-Jun Wan
Summary: This study investigates the interfacial evolution at the electrode/electrolyte interface of all-carbon graphdiyne-based materials using in situ optical microscopy and atomic force microscopy monitoring. The results reveal the growth and continuous accumulation of the solid electrolyte interphase (SEI) at the surface of the graphdiyne electrode, as well as the homogeneous propagation of nanoparticle-shaped SEI when nitrogen configurations are involved.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
JingCheng Xu, YuXian Wang, Jie Lu, XiuMei Li, XianYing Wang, JunHe Yang
Summary: This work presents density functional calculations of Pt clusters on gamma-graphyne and their catalytic activity in CO oxidation, revealing that Pt-4/gamma-graphyne catalyst shows similar performance to Pt Single-Atom Catalysts. The study enhances understanding of the catalytic behaviors of metal clusters adsorbed on graphyne.
Article
Chemistry, Physical
Bikram Kumar Das, Dipayan Sen, K. K. Chattopadhyay
Summary: In this study, a systematic investigation was conducted to probe the oxygen reduction reaction mechanism on nitrogen-doped graphynes and graphdiyne in alkaline medium using extensive first principles protocols. It was found that N-doped alpha graphyne and 6,6,12 graphyne emerged as the best electrocatalysts with the lowest overpotentials. The rate-limiting steps depended on the first protonation site and were related to the desorption of the OH radical from the sp hybridized C atom site linked to N.
Review
Chemistry, Multidisciplinary
Ying Zhao, Luxiao Chai, Xiaobing Yan, Weichun Huang, Taojian Fan, Omar A. Al-Hartomy, Ahmed Al-Ghamdi, Swelm Wageh, Abdullah G. Al-Sehemi, Zhongjian Xie, Han Zhang
Summary: This article introduces graphdiyne systematically and describes its similarities and differences with graphene. The article compares the structure and properties of graphdiyne and graphene, lists the main synthetic routes of graphdiyne, and summarizes its high performance in areas such as catalysis, energy storage, environmental remediation, biosensors, and cancer therapy. The featured characteristics of graphdiyne are highlighted to pave the way for further exploration of its applications.
MATERIALS CHEMISTRY FRONTIERS
(2022)
Article
Materials Science, Multidisciplinary
Junke Li, Mei Li, Hongying Li, Zhiliang Jin
Summary: In this study, a GDY-CuBr composite with high hydrogen evolution performance was successfully synthesized, and its activity was compared with that of GDY-CuI catalyst. Relatively pure GDY material can be obtained by removing CuBr. This study provides an important starting point for exploring and expanding the synthesis and applications of GDY materials in the field of photocatalysis.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Chemistry, Physical
S. Swathi, R. Yuvakkumar, P. Senthil Kumar, G. Ravi, M. Thambidurai, Cuong Dang, Dhayalan Velauthapillai, Dai-Viet N. Vo
Summary: In this study, Ni and Co co-doped MnCO3 nanostructures were successfully synthesized by a co-precipitation technique. The analysis confirmed the presence of Ni and Co elements, and the doped nanostructures exhibited enhanced catalytic performance and activity.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Engineering, Multidisciplinary
S. Swathi, S. Sushma, C. Devi Supraja, V. Bindusree, L. Babitha, Vallabhuni Vijay
Summary: This section presents a multilevel picture matting method that automatically generates a user-specified trimap based on vein area features for vein extraction from fundus images. The method outperforms other techniques in terms of computation time and performance, achieving good segmentation accuracy on publicly available datasets.
INTERNATIONAL JOURNAL OF SYSTEM ASSURANCE ENGINEERING AND MANAGEMENT
(2022)
Article
Biophysics
Sriram Krishnamurthy, Swathi Sudhakar, Ethayaraja Mani
Summary: In this study, the aggregation behavior of Af40 amyloidogenic proteins under shear and shaking forces was investigated. A population balance model was developed to explain the contrasting aggregation kinetics at different shear rates. The model successfully predicted the experimental results on the rate of aggregation and mass of fibrils as a function of shear rate.
COLLOIDS AND SURFACES B-BIOINTERFACES
(2022)
Article
Energy & Fuels
S. Swathi, R. Yuvakkumar, P. Senthil Kumar, G. Ravi, D. Nanthini, Dhayalan Velauthapillai
Summary: Novel and cost-effective electrocatalysts, such as SrMoO4 nanostructures, were successfully synthesized via a trouble-free co-precipitation method, showing high surface area and porosity. The unique flower-like morphology and spindle-like rods of SrMoO4 material confirmed its outstanding OER activity.
Article
Energy & Fuels
S. Swathi, R. Yuvakkumar, P. Senthil Kumar, G. Ravi, M. Thambidurai, Cuong Dang, Dhayalan Velauthapillai
Summary: Gadolinium-doped cerium oxide (CeO2) was successfully synthesized and characterized, showing excellent HER and OER activity compared to pristine CeO2. The incorporation of rare earth metal influenced the structural and catalytic properties of CeO2, making it a promising candidate for energy conversion applications.
Article
Chemistry, Physical
S. Swathi, R. Yuvakkumar, P. Senthilkumar, G. Ravi, Dhayalan Velauthapillai
Summary: This study successfully synthesized pristine and cationic surfactant assisted tungsten sulfide for hydrogen evolution reaction. The cationic surfactant assisted tungsten sulfide showed high catalytic activity and stability, making it suitable for large-scale applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Materials Science, Multidisciplinary
S. Swathi, R. Yuvakkumar, G. Ravi, Abdullah G. Al-Sehemi, Dhayalan Velauthapillai
Summary: A novel strontium vanadate material showed excellent performance for the electrochemical hydrogen evolution reaction, attributed to high surface area, unique one-dimensional morphology, and synergetic effect between strontium and vanadium oxides.
Article
Energy & Fuels
S. Swathi, R. Yuvakkumar, P. Senthil Kumar, G. Ravi, Dhayalan Velauthapillai
Summary: Transition metal dichalcogenides, particularly CuSbS2 nanorods assisted by PVP, have been synthesized and characterized for hydrogen evolution reaction. The nanorods exhibited a pure orthorhombic phase with homogeneous distribution of elements. The optimized amount of PVP led to enhanced surface area and improved catalytic activity, demonstrating the potential of CuSbS2 nanorods as a stable catalyst for hydrogen evolution.
Article
Energy & Fuels
S. Swathi, R. Yuvakkumar, P. Senthil Kumar, G. Ravi, A. Manigandan, Dhayalan Velauthapillai
Summary: This study investigates the synthesis and characterization of Fe-doped SrWO4 as an efficient catalyst for water splitting. The results demonstrate that the Fe-doped SrWO4 exhibits outstanding catalytic activity and durability in alkaline and seawater electrolytes.
Article
Chemistry, Physical
S. Swathi, R. Yuvakkumar, P. Senthil Kumar, G. Ravi, M. Thambidurai, Cuong Dang, Dhayalan Velauthapillai
Summary: Hydrogen is emerging as a preferred energy source and next generation fuel. In this study, cost-effective and efficient calcium molybdate nanostructures were prepared as electrocatalysts for hydrogen evolution reaction. The nanostructures exhibited superior activity due to their elevated electronic conductivity, mesoporous nature, high surface area, and unique morphology.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Anto James, Rotti Srinivasamurthy Swathi
Summary: Research on modeling noncovalent interactions in the adsorption of PAHs on graphene and other two-dimensional materials is actively pursued. The accuracy of the parametrization scheme for the improved Lennard-Jones potential is assessed by comparing the predicted adsorption features with electronic structure calculations. The estimated interlayer cohesion energies for GYs with graphene range from 25-50 meV/atom.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Computer Science, Artificial Intelligence
A. V. Satya Swathi, V. V. S. S. S. Chakravarthy, M. Vamshi Krishna
Summary: This paper investigates the impact of element failure on the radiation pattern in antenna arrays and proposes a method to optimize circular antenna arrays using non-uniform amplitude distribution.
INTELLIGENT DECISION TECHNOLOGIES-NETHERLANDS
(2022)
Article
Chemistry, Multidisciplinary
S. Swathi, R. Yuvakkumar, G. Ravi, Abdullah G. Al-Sehemi, Dhayalan Velauthapillai
Summary: In this study, samarium-doped nickel manganese oxide was synthesized using a straightforward co-precipitation method. The crystal structure and bond characteristics of NiMnO3 were confirmed, and the synthesized material exhibited excellent electrochemical oxygen evolution reaction performance. The results suggest that NiMnO3 doped with high concentrations of samarium is a suitable material for next-generation water splitting applications.
NANOSCALE ADVANCES
(2022)
Proceedings Paper
Materials Science, Multidisciplinary
J. Roopa, H. Swathi, K. S. Geetha, B. S. Satyanaryana
Summary: The project involves the simulation of an organic/polymer-based Tribo-Electric Nano Generator (TENG) to generate electricity from friction. The device utilizes the triboelectric effect to convert mechanical energy into electricity. Simulation is used instead of experimentation due to the complexity, cost, and time involved in working with new or multiple materials. The optimized structure consists of PDMS, gold, and gold nano-particles on PMMA, generating a maximum voltage of 10(3) Volts. The expected power generated by the generator is 15mW.
MATERIALS TODAY-PROCEEDINGS
(2022)
Article
Mathematical & Computational Biology
Rishin Haldar, Swathi Jamjala Narayanan
Summary: This research utilized computational techniques to generate a recommendation list of tuberculosis drugs, considering both pharmacokinetic and network based properties. Customized modifications on an ensemble ranking technique improved the accuracy and relevance of the recommendation list.
MATHEMATICAL BIOSCIENCES AND ENGINEERING
(2022)