Article
Chemistry, Physical
Anmin Liu, Xingyou Liang, Haiding Zhu, Xuefeng Ren, Liguo Gao, Mengfan Gao, Yanan Yang, Guangxin Li, Tingli Ma
Summary: This study successfully synthesized Bi@Ti3C2 nanocomposites by depositing bismuth nanoparticles on two-dimensional Ti3C2 MXene nanosheets. As an electrocatalyst, this composite material exhibits excellent activity and selectivity in the electrocatalytic N-2 fixation to NH3. The unique N-philic and H-phobic characteristics of Bi atoms and the outstanding electronic conductivity of MXene contributed to the high NRR activity.
Review
Chemistry, Multidisciplinary
Wahyu Prasetyo Utomo, Michael K. H. Leung, Zongyou Yin, Hao Wu, Yun Hau Ng
Summary: Ammonia plays a crucial role in the fertilizer industry and nitrogen-containing chemical production, and the development of new methods for NH3 synthesis through nitrogen reduction reactions is more environmentally friendly. Bi-based materials have been found to exhibit promising activities for NRR to overcome high kinetic barriers.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Lu-Hua Zhang, Fengshou Yu, N. Raveendran Shiju
Summary: Carbon-based materials have shown great potential in electrocatalytic nitrogen reduction reaction by featuring tunable electronic structures and facile formation of defects, thus improving the reaction activity.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2021)
Article
Nanoscience & Nanotechnology
Lixue Xia, Zhaoyang Wang, Yan Zhao
Summary: Photocatalytic nitrogen reduction reaction (NRR) is a promising route for producing sustainable and green ammonia. This study designs two-dimensional metal-based photocatalysts to efficiently activate and reduce N-2 to ammonia, with high photoactivity and a high photogenerated external potential. This work opens up new possibilities for the rational design of 2D metal-based NRR photocatalysts.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Review
Chemistry, Physical
Huidong Shen, Mengmeng Yang, Leiduan Hao, Jinrui Wang, Jennifer Strunk, Zhenyu Sun
Summary: This review highlights the importance of defect engineering in semiconductors for improving photocatalytic N-2 conversion efficiency, focusing on the state-of-the-art progress in defect engineering of photocatalysts for N-2 reduction toward ammonia. Key aspects covered include basic principles, defect classification, synthesis strategies, and characterization techniques.
Article
Chemistry, Physical
Yaojing Luo, Peng Shen, Xingchuan Li, Yali Guo, Ke Chu
Summary: In this study, an efficient NRR catalyst was designed using defect and interface engineering. The catalyst exhibited enhanced NRR activity, surpassing other reported catalysts. Theoretical investigations revealed the synergistic effect of the catalyst's dual-active-center system in the NRR process.
Article
Chemistry, Multidisciplinary
Honghong Liu, Guangtong Hai, Liang-Xin Ding, Haihui Wang
Summary: In this study, a highly reactive defective black phosphorene (D-BPene) catalyst is proposed for electrochemical N-2 activation, inspired by the activation of N-2 by lithium metal. The environmentally stable D-BPene is produced by constructing defects and fluorination protection based on topochemical reactions. The reliable performance evaluations show that the fluorine-stabilized D-BPene exhibits high NH3 yield rate and Faradaic efficiency, making it a promising catalyst for NRR.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Hongda Li, Hao Zhao, Chenpu Li, Baiqing Li, Boran Tao, Shaonan Gu, Guofu Wang, Haixin Chang
Summary: In this study, a novel Gd-doped 2D Bi2MoO6 nanosheet photocatalyst was designed and prepared, which showed improved nitrogen reduction performance by increasing reaction sites and promoting the separation and transfer of photogenerated carriers. This work proves that the lanthanide ion Gd3+ can be used to regulate the nitrogen reduction reaction and enhance its performance.
APPLIED SURFACE SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Chuangwei Liu, Tianyi Wang, Derek Hao, Qinye Li, Song Li, Chenghua Sun
Summary: In this study, the catalytic conversion of CO2 to C1-C3 products on boron nanosheet under compressive strain was investigated using density functional theory. The results showed that the strain can transform metallic boron nanosheets into semiconductors, enhancing catalytic activity, energy efficiency, and selectivity. The introduction of aqueous electrolytes affected CO2 concentration and improved the selectivity of C2+ products.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Ghada E. Khedr, Samar M. Fawzy, Nageh K. Allam
Summary: This study investigates the influence of hydrogen interstitial defects on the optical properties and efficacy of iron pyrite as a selective carbon dioxide reduction catalyst using DFT calculations. The results show that hydrogen interstitial defects can act as n-type dopants and improve the efficiency of the methanol pathway while inhibiting the hydrogen evolution reaction. This leads to higher yields of C1 compounds.
JOURNAL OF CO2 UTILIZATION
(2023)
Article
Chemistry, Physical
Luhong Fu, Kai Liu, Zixi Lyu, Yu Sun, Junlin Cai, Shupeng Wang, Qiuxiang Wang, Shuifen Xie
Summary: This study presents a two-dimensional template-directed strategy to synthesize one-dimensional kink-rich Pd3Pb nanowires as highly efficient electrocatalysts for the oxygen reduction reaction (ORR). The strategy involves the synthesis of ultrathin Pd nanosheets as sacrificial templates, followed by etching and deposition processes to form Pd/Pb alloy nanograins and fragments. The resulting kink-rich Pd3Pb nanowires exhibit rich grain boundary defects, which contribute to their excellent catalytic performance. In an alkaline solution, the Pd3Pb nanowire catalyst demonstrates outstanding ORR mass activity and specific activity, surpassing state-of-the-art commercial Pt/C catalyst by large margins.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Analytical
Long Lin, Pei Shi, Ling Fu, Chaozheng He, Jinrong Huo, Chenxu Zhao, Kun Xie, Longbin Yan, Linghao Zhu, Jingwen Sun, Zhanying Zhang
Summary: The study investigated the catalytic performance of Cr2B2 for NRR, finding that N2 adsorption on the Cr-B bond had the highest adsorption energy and exhibited better NRR catalytic activity in the alternating mechanism. Breaking the NAN bond reduced the limiting potential of TCr_end, contributing to enhanced NRR performance.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Wenda Ma, Junfeng Lu, Shuaipeng Ge, Li Zhang, Fengchang Huang, Naiwei Gao, Peiguang Yan, Caofeng Pan
Summary: In this study, resistance switching behavior in two-dimensional BiSe crystals was reported, and its relationship with Bi ion concentration and mechanical strain was explored. The formation of Bi filaments was found to be related to the memristive behavior in multi-layer BiSe. This discovery holds potential applications in flexible memories and functional integrated devices.
Article
Chemistry, Physical
Fei Wang, Xinlin Wei, Xiaoyu Dong, Jian Mao
Summary: In this study, the formation of monolayer Al2Si2O5(OH)4 (m-Al2Si2O5(OH)4) with oxygen vacancies was established, and the rationality for forming 2D structure and O-vacancies was studied. The introduction of O-vacancies was found to improve conductivity and enhance N2 capture, leading to a low Gibbs free-energy change and high NRR selectivity. This work demonstrates the potential of a high-performance and low-cost 2D NRR electrocatalyst.
APPLIED CLAY SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
Shiqiang Liu, Yawei Liu, Zhiwen Cheng, Yujia Tan, Yuanyang Ren, Tao Yuan, Zhemin Shen
Summary: Two-dimensional single-atom catalysts have been extensively studied for the nitrogen reduction reaction, with adsorption of electrolyte ions or molecules as a key factor influencing catalyst performance. Among the studied combinations, Mo&H2O exhibited the highest activity and selectivity, attributed to electron donation from the metal d orbital, offering an effective strategy to improve electrocatalytic NRR efficiency.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Physics, Condensed Matter
Yuting Zhou, Xingxing Jiang, Yueshao Zheng, Sheng-Yi Xie, Yexin Feng, Keqiu Chen
Summary: The nitrogen-rich compounds are promising candidates for high-energy-density applications. A new copper diazenide compound (CuN2) has been synthesized through high-temperature and high-pressure conditions, but the pressure-composition phase diagram of these compounds at different temperatures is still unclear. By combining first-principles calculations with crystal structure prediction method, we searched for stable Cu-N compounds within the pressure range of 0-150 GPa and identified four thermodynamically stable compounds, showing great promise as high-energy-density materials.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Yueshao Zheng, Xingxing Jiang, Xiong-Xiong Xue, Xiaolong Yao, Jiang Zeng, Ke-Qiu Chen, Enge Wang, Yexin Feng
Summary: Understanding the origin of charge-density wave (CDW) instability is crucial for manipulating novel collective electronic states. This study investigates the influence of electron correlation effects and nuclear quantum effects on the CDW ordering in layered transition metal dichalcogenides (TMDs). The results show that the quantum motion of sulfur anions significantly reduces the CDW transition temperature in NbS2, resulting in distinct CDW features compared to NbSe2.
Article
Multidisciplinary Sciences
Mengzhu Shi, Fanghang Yu, Ye Yang, Fanbao Meng, Bin Lei, Yang Luo, Zhe Sun, Junfeng He, Rui Wang, Zhicheng Jiang, Zhengtai Liu, Dawei Shen, Tao Wu, Zhenyu Wang, Ziji Xiang, Jianjun Ying, Xianhui Chen
Summary: The authors report a new class of vanadium-based compounds with kagome bilayers that exhibit Dirac nodal lines and superconductivity under pressure. The discovery of these materials provides an opportunity to explore the intertwining between geometry, electronic orders, and band topology.
NATURE COMMUNICATIONS
(2022)
Article
Physics, Condensed Matter
Huapeng Cai, Xin Wang, Yueshao Zheng, Xing-xing Jiang, Jiang Zeng, Yexin Feng, Keqiu Chen
Summary: Researchers have reported several stable phases of erbium-nitrogen compounds ErN(x) as high-energy-density materials. Phase diagrams of stable high-pressure structures Immm-ErN2, C2-ErN3, P(sic)4, and P(sic)6 are theoretically studied, and the N-N bonds in these compounds are stabilized as diatomic quasi-molecule N-2, helical-like nitrogen chains, armchair nitrogen chains, and armchair-anti-armchair nitrogen chains, respectively. The P(sic)6 phase exhibits excellent stability at high temperatures up to 1000K and outstanding explosive performance with a high-energy-density of 1.30 kJ g(-1), detonation velocity of 10.87 km s(-1), and detonation pressure of 812.98 kbar, showing promising prospects as high-energy-density materials.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Physics, Multidisciplinary
Ran He, Dan Wang, Nannan Luo, Jiang Zeng, Ke-Qiu Chen, Li-Ming Tang
Summary: In this study, nonrelativistic spin-momentum coupling is predicted in two-dimensional materials. Twist operations in antiferromagnetic bilayers can induce spin splitting comparable to spin-orbit coupling, and generate a transverse spin current with a high charge-spin conversion ratio. These findings demonstrate the potential for achieving electrically controlled magnetism in materials without spin-orbit coupling.
PHYSICAL REVIEW LETTERS
(2023)
Review
Physics, Condensed Matter
Shihua Tan, Jiang Zeng, Xiaofang Peng, Ke-Qiu Chen
Summary: In recent years, there has been a growing interest in organic thermoelectric materials that are cost-effective, efficient, lightweight, and environmentally friendly. Advances in experimental measurement techniques and theoretical calculations have made it possible to study the thermoelectric properties of molecular devices. Various strategies have been proposed to regulate these properties. This paper reviews the theoretical analytical and experimental research methods used to investigate these properties, with a focus on two tuning strategies - side substitution and quantum interface effects - that have shown significant improvements in the thermoelectric performance of molecular devices. The challenges faced in experimental and theoretical studies, as well as the future prospects of molecular thermoelectric devices, are also discussed.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Review
Chemistry, Physical
Bingyue Li, Zude Xie, Hanzhong Liu, Liming Tang, Keqiu Chen
Summary: In this paper, we summarize the research progress of ultrathin piezoelectric films as key materials for miniaturized energy transducers. At the nanoscale, even a few atomic layers, ultrathin piezoelectric films exhibit shape anisotropic polarization, including in-plane polarization and out-of-plane polarization. We first introduce the mechanism of in-plane and out-of-plane polarization, and then summarize the main ultrathin piezoelectric films studied currently. Furthermore, we discuss the existing scientific and engineering problems in the research of polarization, as well as their possible solutions, using perovskite, transition metal dichalcogenides, and Janus layers as examples. Finally, we provide a summary of the application prospect of ultrathin piezoelectric films in miniaturized energy converters.
Article
Physics, Applied
Xue-Kun Chen, En -Ming Zhang, Dan Wu, Ke-Qiu Chen
Summary: The study reveals the importance of four-phonon scattering in phonon transport, as the thermal conductivity of Cu4TiSe4 is reduced by about 40% after considering four-phonon scattering at room temperature. Additionally, the high dispersion and valley degeneracy in the electronic structure result in a high power factor. By applying triaxial tensile strain, the ZT value of Cu4TiSe4 can be further enhanced to 2.2 through remarkably enhanced four-phonon scattering processes. The suppression of thermal conductivity allows for the reduction of the optimal carrier concentration for the ZT peak, which is significant for practical preparation of Cu4TiSe4-based TE devices.
PHYSICAL REVIEW APPLIED
(2023)
Article
Physics, Applied
Wei-Hua Xiao, Bowen Zeng, Zhong-Ke Ding, Hui Pan, Wen-Wen Liu, Qiu-Qiu Li, Kaike Yang, Nannan Luo, Jiang Zeng, Ke-Qiu Chen, Li-Ming Tang
Summary: In this work, the transport properties of monolayer group-IV monochalcogenides (MX, M = Ge, Sn; X = S, Se, and Te) were studied using first-principles calculations and the Boltzmann transport formalism. It was found that GeTe and SnTe have exceptionally high hole mobilities, reaching 835 and 1383 cm(2)/V s, respectively, at room temperature. Moreover, the hole mobilities increase with the increase in the atomic number of X in MXs when M remains the same. This study provides insight into the phonons, charge density of states, and mobility, and suggests that monolayer GeTe and SnTe are promising p-type semiconductors in nanoelectronics.
APPLIED PHYSICS LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Hui Pan, Zhong-Ke Ding, Bo -Wen Zeng, Nan -Nan Luo, Jiang Zeng, Li -Ming Tang, Ke-Qiu Chen
Summary: We present a new ab initio Boltzmann transport approach that considers both magnon-phonon scattering (MPS) and three-phonon scattering to accurately analyze the thermal transport properties of ferromagnetic crystals. By applying this approach to the body-centered cubic iron, we find that phonons dominate the thermal conduction at high temperatures, while magnons play a role only at low temperatures. Additionally, the abnormal increase in magnon thermal conductivity at high temperatures suggests the dominance of other magnon-involved scattering events instead of MPS. Furthermore, our analysis reveals the possibility of hydrodynamic heat transport at low temperatures.
Article
Chemistry, Multidisciplinary
Cheng-Wei Wu, Hui Pan, Yu-Jia Zeng, Wu-Xing Zhou, Ke-Qiu Chen, Gang Zhang
Summary: In this study, a new mechanism to enhance interfacial thermal conductance using nano-phononic metamaterials was demonstrated, using GaN-AlN contact as an example. It was found that although constructing a superlattice can tune the thermal conductance, it cannot enhance it. By constructing an interfacial nano phononic metamaterial, it was suggested that the thermal conductance can be enhanced by 9%.
Article
Chemistry, Physical
Shiyu Shen, Xingxing Jiang, Yueshao Zheng, Xiong-Xiong Xue, Yexin Feng, Jiang Zeng, Ke-Qiu Chen
Summary: Using first-principles calculations, we investigated the interaction between intercalated Li-ions and electron polarons in rutile TiO2 materials. Our analysis showed that the diffusion barrier of electron polarons decreases around Li-ions. The interaction between Li-ions and polarons benefits their synergistic diffusion in both pristine and defective rutile TiO2 systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Shiqiu Liu, Ye Yang, Fanghang Yu, Xikai Wen, Zhigang Gui, Kunling Peng, Rui Wang, Jianjun Ying
Summary: In this study, high-pressure electrical transport and Raman measurements were performed on a two-dimensional rhombohedral semiconductor gamma-InSe. The results confirmed two structural phase transitions at high pressure and revealed a domelike superconducting transition with maximum Tc around 2.3 K when the compound transformed to the cubic CsCl phase above 40 GPa. First-principles calculations showed that the high-pressure superconducting phase had a nontrivial topological band structure near the Fermi level. These findings highlight the strong dependence of the physical properties on the structure of this material and provide insights into the interplay between superconductivity and topological physics. Promising emergent phenomena are suggested in this material and other related III-VI semiconductors under high-pressure conditions.
Article
Materials Science, Multidisciplinary
Y. Yang, R. Wang, M. -Z. Shi, Z. Wang, Z. Xiang, X. -H. Chen
Summary: In this study, the electronic properties and intrinsic spin Hall effect of the recently synthesized vanadium-based compound V6Sb4 are investigated using first-principles calculations. It is found that this compound exhibits symmetry-protected nodal rings near the Fermi level in the absence of spin-orbital coupling, and spin-rotation symmetry breaks the gaps of the nodal rings in the presence of spin-orbital coupling, resulting in a small band gap. Furthermore, a large spin Hall effect is revealed in V6Sb4, which originates from the spin Berry curvature.
Article
Materials Science, Multidisciplinary
Hui Pan, Li-Ming Tang, Ke-Qiu Chen
Summary: In this paper, a new theoretical formalism is proposed for incorporating magnon-phonon scattering (MPS) into the quantum heat transport of three-dimensional ferromagnetic nanostructures. A computational scheme is developed through diagrammatic perturbation analysis, and a generalized formalism of heat flow is presented, with thermal rectification observed in numerical simulations across F/N interfaces based on CrI3 monolayer.
