Article
Chemistry, Physical
Ying Lai, Peng Liu
Summary: Using density functional theory, this study investigated the stability, structures, inter-molecular forces, and electronic characteristics of the complexes formed between bisphenol S (BPS) and BC3 nanotube (BC3NT) in solution. The study also explored the potential application of BC3NT in removing BPS. The results revealed the interaction mechanism between BPS and BC3NT and provided insights into the adsorption mechanism of BPS on heteroatom carbon-based materials.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Shengxuan Luo, Ming Lei, Huixin Ren, Chaojie Huang, Weijie Yang, Zhengyang Gao
Summary: In this study, the adsorption characteristics of arsenic on different carbon-based single-atom adsorbents were investigated using DFT simulation. The results showed that the catalyst with double-deficient nitrogen-doped substrate had higher stability, and the double-vacancy nitrogen-doped Ti catalyst was a promising adsorbent for As4.
Article
Engineering, Chemical
Wenhan Zhao, Yingjie Li, Ying Yang, Feifei Wang
Summary: In this study, the co-promotion mechanism of Mn and Ca3Al2O6 on the CO2 adsorption of CaO-based materials in the calcium looping process was investigated. The presence of Ca3Al2O6 has less contribution to CO2 adsorption, while introducing Mn remarkably improves CO2 adsorption performance.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Environmental
Yue Zhang, Bangcheng Zhao, Caijie Wang, Yuyu Huang, Xiang Liu, Ruikun Wang, ChunBo Wang
Summary: This research investigates the effects of Mn doping on arsenic adsorption and oxidation. Experimental and simulation results show that Mn doping enhances adsorption and catalytic oxidation, leading to improved arsenic removal efficiency. These findings provide a theoretical basis for the design and application of efficient gaseous arsenic adsorbents.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Yusuf Zuntu Abdullahi, Sohail Ahmad, Robin Chang Yee Hui, Fatih Ersan
Summary: An experimental group synthesized a porous ultrathin ZnO nanosheet that showed improved acetylacetone sensing performance due to numerous oxygen vacancies on the surface. Using computational methods, they investigated the structure and performance of a porous ZnO monolayer, finding that the adsorption and chemical reactions of the acetylacetone molecule led to improved performance.
MATERIALS TODAY COMMUNICATIONS
(2023)
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
Bowen Tian, Shenggui Ma, Yu Zhan, Xia Jiang, Tao Gao
Summary: Single-atom catalysts have gained attention in chemical industry and environmental engineering, especially for their stability and catalytic activity. This study focused on Mn/GS and its adsorption behaviors, revealing different support effects and electron transfer mechanisms. These findings provide insights into the catalytic oxidation of NOx by Mn/GS.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Chi Liu, Shuaijiang Yan, Dazhi Chen
Summary: The sensitivity of ZnO-SAW sensor to detect formaldehyde increases with the increase of relative humidity (RH). The adsorption of formaldehyde molecules shortens the bonding distance between water molecules and ZnO, thereby increasing the average binding energy of the entire system.
RESULTS IN PHYSICS
(2021)
Article
Engineering, Chemical
Dandan Hong, Yu Liu, Honglai Liu, Ying Hu
Summary: Classical density functional theory (CDFT) is a useful theory, but extending it to nonspherical molecules is challenging due to molecular orientation, leading to more complex models and higher computational costs. The proposed dual-model classical density functional theory (DM-CDFT) addresses this issue using a precise model (all-atom model) and a simpler model (coarsening model) to handle orientation effects with low computational costs. The theory is validated by its application to gas adsorption in porous materials, demonstrating accurate predictions of adsorption isotherms and the importance of rotation entropy in adsorption of nonspherical molecules.
Article
Chemistry, Physical
Houyu Zhu, Xin Li, Naiyou Shi, Xuefei Ding, Zehua Yu, Wen Zhao, Hao Ren, Yuan Pan, Yunqi Liu, Wenyue Guo
Summary: Ni/ZnO catalysts are widely recognized for their excellent desulfurization activities, but the specific reaction mechanism on the Ni active center has been unclear. Through DFT calculations, it was found that Ni-55 cluster exhibits higher desulfurization activity compared to Ni(111) surface, and direct S diffusion on the Ni substrate plays a significant role in transferring surface S to ZnO.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Physical
Yichu Zhang, Ziheng Li, Haoteng Sun, Jiahui Liu, Chunxu Yang, Han Liang, Xinchen Wang
Summary: The effects of Co2+ doping on the characteristic adsorption species and optoelectronic properties of the ZnO crystal plane were simulated using Density Functional Theory (DFT). The simulation results showed changes in the characteristic adsorption species and a decrease in conductivity after Co2+ doping on different crystal planes. The presence of CCS O-2 molecules had a significant effect on conductivity, while CCS H2O molecules had no obvious effect. The conductivity was positively correlated with the coverage rate of CCS O-2 molecules before Co2+ doping and inversely correlated after Co2+ doping. The study demonstrated the possibility of regulating the chemical adsorption and conductivity of ZnO materials through Co2+ doping, providing guidance for utilizing the characteristic O-2 absorption properties of the material plane.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Lei Li, Yameng Li, Rao Huang, Xinrui Cao, Yuhua Wen
Summary: Through density-functional theory calculations, this study identified the optimal reaction pathways and stable adsorption configurations of MnN4-G as a single-atom catalyst in the oxygen reduction reaction, discovering hydrogenation pathways with good thermodynamic feasibility.
CHEMISTRY-A EUROPEAN JOURNAL
(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
Engineering, Electrical & Electronic
Shima Rezaie, Zohreh Golshan Bafghi, Negin Manavizadeh, Sina Baghbani Kordmahale
Summary: The adsorption and electrical properties of C-doped ZnO nanotube when exposed to dissolved volatile gas in transformer oil were simulated using first-principles density functional theory and non-equilibrium Green's function. Evaluation of the sensitivity and selectivity of the nanotube to different gases revealed its appeal in detecting hydrogen and acetylene gases while being practically insensitive to methane gas.
IEEE SENSORS JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Jiahui Liu, Ziheng Li, Honglin Li, Yichu Zhang, Chunxu Yang, Xinchen Wang, Han Liang, Jiacheng Song, Xiaoyi Zhang, Haoteng Sun, Yanbin Zhang
Summary: In this study, hexagonal prism-shaped ZnO with exposed (002) and (200) planes was synthesized and its characteristic adsorption species and photocurrent spectrum mechanism were investigated through experimental and theoretical simulations. The results showed that hexagonal prism-shaped ZnO can be used for gas-sensitive detection by consuming adsorbed oxygen or using the photocurrent spectrum to detect reduced gas molecules.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Multidisciplinary
Su Kong Chong, Peng Zhang, Jie Li, Yinong Zhou, Jingyuan Wang, Huairuo Zhang, Albert. V. V. Davydov, Christopher Eckberg, Peng Deng, Lixuan Tai, Jing Xia, Ruqian Wu, Kang. L. L. Wang
Summary: A novel procedure combining thin-film deposition and 2D material stacking techniques is demonstrated to create dual-gated devices of magnetically doped topological insulators. The orthogonal control over the charge density and electric displacement field is achieved in these devices. Through electrical manipulation of the surface exchange gap, the capabilities to strengthen or suppress the quantum anomalous Hall state and drive a topological phase transition to a trivial state are demonstrated. The experimental results are explained using first principle theoretical calculations, providing a practical route for in situ control of quantum anomalous Hall states and topology.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Yun Chen, Jingyu He, Shijie Wang, Yuan Ping Feng, Jun Zhou
Summary: This work reports a new type of Janus structures, Janus electrenes with different cation layers. By substituting one of the two zirconium cation layers in Zr2Cl2 with group I to III elements, nine Janus 2D materials have been generated, showing dramatically different electronic and magnetic properties. The results provide a new dimension of freedom to effectively tune the electronic and magnetic properties of electrenes, paving the way for novel applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Multidisciplinary
Xiaocang Han, Jing-Yang You, Shengqiang Wu, Runlai Li, Yuan Ping Feng, Kian Ping Loh, Xiaoxu Zhao
Summary: Transition-metal trihalides MX3 belong to a family of novel 2D magnets with topological magnons and electromagnetic properties, showing great potential in next-generation spintronic devices. However, direct atomic-scale analysis of MX3 is challenging due to their air instability, making information on stacking-registry-dependent magnetism elusive. In this study, we report a nondestructive transfer method to realize intact transfer of bilayer MX3 and provide a full spectrum of stacking orders in MX3 with atomic precision, revealing their associated magnetic ground states. The study sheds light on the structural basis of diverse magnetic orders in MX3, paving the way for modulating magnetic couplings via stacking engineering.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Saba Khan, Yuan-Ping Feng, Nacir Tit
Summary: Designing 2D materials with half-metallicity is crucial for spintronic devices. By using manganese as a catalyst combined with specific metal atoms, it is possible to achieve half-metallicity, which is attributed to the ferromagnetic coupling interactions between the catalysts and periodic boundaries.
Article
Materials Science, Multidisciplinary
Yipeng An, Juncai Chen, Zhengxuan Wang, Jie Li, Shijing Gong, Chunlan Ma, Tianxing Wang, Zhaoyong Jiao, Ruqian Wu, Jiangping Hu, Wuming Liu
Summary: In this study, a new kagome magnesium triboride (MgB3) superconductor is predicted, with a calculated critical temperature of about 12.2 K and 15.4 K under external stress, which is potentially the highest among the reported diverse kagome-type superconductors. Various exotic physical properties of the system, including van Hove singularity, flat-band, multiple Dirac points, and nontrivial topology, are revealed. The topological and nodal superconducting nature of MgB3 is unveiled using a recently developed symmetry indicators method. This study suggests that MgB3 can serve as a new platform to explore exotic physics in the kagome structure and search for more superconductors and topological materials with XY3-type kagome lattice.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Jiajun Linghu, Tingting Song, Tong Yang, Jun Zhou, Kimyong Lim, Chornghaur Sow, Ming Yang, Yuanping Feng, Xuezhi Wang
Summary: In this study, various stable semiconducting Zn-C compounds were discovered through particle swarm optimization and first-principles calculations. These compounds have stronger covalent Zn-C bonding characteristics compared to the metal rocksalt zinc carbide. Importantly, three of the compounds have direct or quasi-direct band gaps within the desirable energy range for optoelectronic applications. The electronic transitions across these band gaps contribute to the blue and near-infrared light emissions of carbon-doped ZnO.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Chemistry, Multidisciplinary
Lizhu Ren, Liang Liu, Xiaohe Song, Tieyang Zhao, Xiangjun Xing, Yuan Ping Feng, Jingsheng Chen, Kie Leong Teo
Summary: Magnetic Weyl semimetals (MWSMs) have unconventional transport phenomena and can be electrically manipulated by spin-orbit torque (SOT). High-quality Co2MnGa film is confirmed to have MWSM state, and its magnetization and topology can be controlled electrically. Current-induced SOT switches the topological magnetic state of Co2MnGa in both 180-degree and 90-degree manners. This work opens up more possibilities for spintronic applications based on topological materials.
Article
Chemistry, Multidisciplinary
Jie Li, Ruqian Wu
Summary: In this study, a van der Waals (vdW) heterostructure of ultrathin MnBi2Se4 and Bi2Se3 layers is proposed as an excellent tunable platform for the quantum anomalous Hall (QAH) effect. The band gap of this heterostructure closes and reopens as the applied electric field increases, exhibiting a novel topological phase transition. It also has other advantageous properties such as a large topological band gap, perpendicular magnetization, and strong ferromagnetic ordering.
Article
Chemistry, Multidisciplinary
Huaixun Huyan, Zhe Wang, Linze Li, Xingxu Yan, Yi Zhang, Colin Heikes, Darrell G. Schlom, Ruqian Wu, Xiaoqing Pan
Summary: Defect engineering in perovskite thin films has received extensive attention due to their atomic-level modification and the design of novel nanostructures. However, three-dimensional defect-assisted nanostructures in thin film matrices usually have large misfit strains and unstable structures. In contrast, one- or two-dimensional defect-assisted nanostructures embedded in thin films can sustain large misfit strains without relaxation, making them suitable for defect engineering in perovskite thin films.
Article
Chemistry, Physical
Zishen Wang, Jing-Yang You, Chuan Chen, Jinchao Mo, Jingyu He, Lishu Zhang, Jun Zhou, Kian Ping Loh, Yuan Ping Feng
Summary: The coexistence of charge density waves (CDWs), superconductivity, and nontrivial topology in monolayer 1H-MSe2 (M = Nb, Ta) has been observed, triggered by momentum-dependent electron-phonon coupling through electron doping. New 2 x 2 CDW phases with nontrivial topology, Dirac cones, and van Hove singularities emerge at a critical electron doping concentration. These 2 x 2 CDW phases are also found to be superconducting. This discovery provides insights into the engineering of nontrivial electronic characters and offers a platform to modulate different quantum states.
NANOSCALE HORIZONS
(2023)
Article
Chemistry, Physical
Jun Zhou, Zishen Wang, Shijie Wang, Yuan Ping Feng, Ming Yang, Lei Shen
Summary: This study reports a novel charge density wave that generates 2D ferromagnetism instead of suppressing it by forming interstitial anionic electrons as the charge modulation mechanism. This transition introduces a new magnetic form of CDWs, offering promising opportunities for exploring novel fundamental physics and advanced spintronics applications.
NANOSCALE HORIZONS
(2023)
Article
Materials Science, Multidisciplinary
S. B. Song, Z. Wang, R. Q. Wu
Summary: In this study, we used density functional theory calculations to investigate the magnetic properties of 5d transition metal monolayers on a ferroelectric substrate. Our results showed that the easy magnetization axis of iridium and platinum monolayers can be rotated by 90 degrees by reversing the electric polarization of the substrate, while the magnetocrystalline anisotropy energy of the osmium monolayer is significantly enhanced in the upward polarization state. These findings provide valuable insights for controlling the magnetization direction of monoatomic layers and developing low-energy spintronics devices.
Article
Physics, Multidisciplinary
Zishen Wang, Chuan Chen, Jinchao Mo, Jun Zhou, Kian Ping Loh, Yuan Ping Feng
Summary: This study proposes an ab initio method to accurately describe Fermi surface nesting and electron-phonon coupling (EPC), and systematically investigates their roles in the formation of charge density wave (CDW). The results show that momentum-dependent EPC leads to softening of phonon frequencies, which become imaginary (phonon instabilities) at CDW vectors. Moreover, including EPC in the mean-field model is necessary to correctly predict the distribution of electron instabilities and CDW gap opening. These findings highlight the crucial role of EPC in CDW formation. The analytical approach used in this study is applicable to other CDW systems.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Chemistry, Physical
Ao Lou, Hua-Hua Fu, Ruqian Wu
Summary: Using density functional theory and the Boltzmann transport equation, we have discovered a new class of high-performance thermoelectric materials, called supertetrahedral Ga4C-family materials, which exhibit an ultrahigh thermoelectric figure of merit (ZT) due to a large power factor and ultralow lattice thermal conductivity. The power factor is influenced by multiple electronic band degeneracies, flat bands, and valley anisotropy, while the low lattice thermal conductivity is attributed to strong phonon scattering and low phonon group velocity. Moreover, we found that tensile strain engineering can further decrease lattice thermal conductivity while maintaining the multi-band degeneracies, valley anisotropy, and flat bands. In addition to band degeneracy, the scattering mechanism can also greatly affect the power factor during strain implementation. As a result, we observed a novel thermoelectric phenomenon, with Ca4C exhibiting a ZT value larger than 4.4 under a small strain ratio (0.75%). Our theoretical studies not only reveal a new class of high-performance thermoelectric materials with multiple effective mechanisms but also provide a realistic platform for investigating the competitive effects of different factors on enhancing the thermoelectric figure of merit.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Materials Science, Multidisciplinary
Yinong Zhou, Ruqian Wu
Summary: In this study, the possibility of direct control of topological corner states is demonstrated by introducing spin degrees of freedom and local magnetization and electric potential in a rhombus-shaped Kekule nanostructure. By applying local magnetization on one corner, strong spin polarization can be achieved in both corners. Reversal of spin polarization at both corners is achieved by applying local electric potential at the same corner. The robustness of spin polarization control under disorder is also proven, and material realization is demonstrated in a gamma-graphyne nanostructure. Other higher-order lattices and nanostructure shapes are discussed as well. These studies provide a showcase of the remote correlation of quantum states in higher-order topological materials for spintronic and quantum applications.
