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
Ngo Thi Lan, Nguyen Thi Mai, Duong Duc La, Son Tung Ngo, Nguyen Minh Tam, Nguyen Van Dang, Nguyen Thanh Tung
Summary: In this study, the interaction between hydrogen molecules and Au9M2+ clusters was investigated using density-functional theory (DFT). The preferred adsorption configuration of hydrogen on these clusters was found to be influenced by factors such as surface/encapsulated position, relative electronegativity, and coordination number of atoms. The research provides insights into the mechanisms underlying hydrogen adsorption and can aid further theoretical and experimental studies of hydrogenation in nanostructured materials.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Wujiang Yu, Rui Ding, Ziyang Jia, Yi Li, Ailin Wang, Miao Liu, Feng Yang, Xiujuan Sun, Enhui Liu
Summary: In this study, a novel fast-rechargeable zinc-based aqueous battery has been developed using a new type of pseudocapacitive cobalt-free trimetallic nickel-zinc-manganese perovskite fluorides as the cathode. The charge storage mechanisms of the electrode materials have been studied, revealing a typical conversion mechanism in alkaline media and superior performance compared to cobalt-containing materials, attributed to the higher redox potential, OH- adsorption, and surface electroactive sites.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Ngo Thi Lan, Nguyen Thi Mai, Duong Duc La, Nguyen Minh Tam, Son Tung Ngo, Ngo Tuan Cuong, Nguyen Van Dang, Thu Thi Phung, Nguyen Thanh Tung
Summary: By doping the Au-10(2+) cluster with 3d transition metal atoms, the study explores superatomic clusters as analogues of more complex molecules. It is found that Au9M2+ exhibits different structural evolution patterns and stable magnetic behavior.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Xiao-Pan Zhang, Lei Shi, Hao Du, Yuan Tian, Fei Lv, Ming-Liang Yang, Tao Qu
Summary: Density functional theory was used to study AlnMgn (n = 2-12) clusters on a microscopic scale, with the symmetry of clusters decreasing and stability varying as cluster size increased. The method's reliability was verified by comparing properties of Mg-2 and Al-2 dimers with experimental data.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Chemistry, Physical
Oualid Alioui, Saber Gueddida, Yacine Benguerba, Sebastien Lebegue, Michael Badawi
Summary: The structural, electronic and magnetic properties of Nip@a-Al2O3(0001) systems with different cluster sizes were studied using density functional theory. The interactions between nickel clusters and the a-Al2O3(0001) surface were investigated through grafting energies, Bader charges and DOS analysis. The adsorption performances of these materials towards CH4, CO2, CO, H2 gases were evaluated, revealing promising prospects for the purification of methane and storage/utilization of CO2.
APPLIED SURFACE SCIENCE
(2023)
Article
Engineering, Environmental
Xuekun Dai, Xishan Zhou, Hanzi Liu, Tao Wang, Yongsheng Zhang, Huicong Zhang, Baomin Sun
Summary: A novel and efficient adsorbent TM-MoSe2 (TM = Fe, Co, Ni) was developed for mercury removal. The doping of Fe/Co/Ni was found to enhance the Hg-0 adsorption capacity of MoSe2, leading to initial Hg-0 removal efficiency of 96.4-100.0%. The adsorption mechanism of HgCl and HgCl2 varied on the TM-MoSe2 (001) surface, with HgCl2 being fixed well through molecular or dissociative adsorption.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Physical
Yuan Li, Yuyi Yang, Kai Li, Yingwu Wang, Ping Ning, Xin Sun
Summary: This study investigated the adsorption and dissociation of H2S on Ni embedded graphene doped with nitrogen atoms. The results showed that N doping enhanced the adsorption interaction and regulated the electronic properties of the supports. Although dissociation reactions were not thermodynamically and kinetically favorable, the study provided valuable information for designing and fabricating long-term sulfur-durable H2S sensors.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Jacob Startt, Remi Dingreville, Stephen S. Raiman, Chaitanya Deo
Summary: The dissolution and depletion of chromium in salt facing nickel alloy surfaces is a major degradation mechanism in molten salt technology. Through density functional theory, this research investigates the electronic level interactions that may lead to chromium depletion on a Ni (100) surface exposed to various adsorbed salt species. Results show that nickel preferentially segregates to the surface layer under vacuum, but chromium segregation becomes more favorable in the presence of adsorbed anionic salt species, such as chlorine, fluorine, or oxygen.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Shengming Ma, Shisheng Zheng, Wentao Zhang, Dong Chen, Feng Pan
Summary: In cluster research, the determination of ground-state structure of medium-sized clusters is hindered by numerous local minimum on potential energy surfaces. The global optimization heuristic algorithm is time-consuming due to its reliance on DFT calculations for relative size determination of the cluster energy. Although machine learning (ML) has been proven to reduce computational costs, the representation of clusters as input vectors remains a bottleneck. In this study, we propose a multiscale weighted spectral subgraph (MWSS) as an effective low-dimension representation of clusters and develop an MWSS-based ML model to explore the structure-energy relationships in lithium clusters. By combining this model with the particle swarm optimization algorithm and DFT calculations, we successfully predict the ground-state structure of Li20.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Yanlin Yu, Zhiming Liu, Wenxian Huang, Shan Zhou, Zuofu Hu, Ligen Wang
Summary: Adsorption-induced surface segregation can significantly affect the behavior of metal alloy surface, and the strength of surface-adsorbate binding directly influences the segregation behavior. This study provides a theoretical basis for the practical application of Cu-Ni alloy as CO2 reduction catalysts.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Energy & Fuels
Ankita Jaiswal, Brahmananda Chakraborty, Sridhar Sahu
Summary: This article investigates the reversible hydrogen storage capacities of lithium decorated and silicon substituted C20$$ {\mathrm{C}}_{20} $$ fullerene using density functional theory. The newly designed Si2C18Li6$$ {\mathrm{Si}}_2{\mathrm{C}}_{18}{\mathrm{Li}}_6 $$ and Si4C16Li6$$ {\mathrm{Si}}_4{\mathrm{C}}_{16}{\mathrm{Li}}_6 $$ cages show high stability and promising storage capacities for hydrogen systems.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Engineering, Environmental
Fansong Liu, Qiujing Xu, Huizhi Liang, Haiying Wang, Cheng Zhong, Xiaobo Min, Liyuan Zhang
Summary: Stabilization of arsenic sulfur slag is crucial to prevent environmental pollution, but the molecular understanding of its stability is lacking, hindering the development of effective solutions. By studying the structure-stability relationship of As-S slag, the most stable structure was identified and a successful excess-S-based hydrothermal method was proposed to promote stabilization. This method significantly reduced the arsenic concentration in the leaching test, demonstrating its effectiveness compared to other methods.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Physical
Forough Kalantari Fotooh, Maryam Nayeri
Summary: The study found that carbon nanotubes decorated with transition metals exhibit good sensitivity and selectivity towards methane, with Ni modification on the surface being the most effective. Adsorption of methane alters the electronic and magnetic properties of the nanotubes, making them a suitable candidate for methane detection in the environment.
Article
Engineering, Environmental
Shuhui Zhang, Liwei Wang, Yan Zhang, Fan Cao, Qie Sun, Xiaohan Ren, Ronald Wennersten
Summary: The study explores the influence mechanism of hydroxyl groups on the adsorption of SO2 by activated carbon through experiments and simulations. The results show that hydroxyl functional groups promote the physical adsorption of SO2 on activated carbon by increasing its polarity. The hydroxyl groups also enhance the physisorption of SO2 and H2O through dipole-dipole interactions and hydrogen bonding. The coexistence of SO2, H2O, and O2 on activated carbon promotes their mutual physisorption through non-covalent interactions.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Engineering, Electrical & Electronic
Yuanyuan Tai, Xinyan Xia, Min Xie, Xinwei Guo, Lili Xu, Yong Huang, Jialin Yang, Chuyao Chen, Jingwen Zhang, Shengli Zhang
Summary: By using density functional theory, this study investigated the electronic and adsorption properties of pristine and doped PdSe2 monolayers (doped with B, N, Al, P) for NO2 sensing. It was found that the doped systems showed enhanced adsorption energy for NO2 compared to the pristine PdSe2 monolayer. Chemisorption was observed for Al and P-doped systems, while physisorption occurred for B and N-doped systems. Doping significantly prolonged the recovery time of the monolayer.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Lili Xu, Haifeng Zheng, Bo Xu, Gaoyu Liu, Shengli Zhang, Haibo Zeng
Summary: We propose a strategy to inhibit nonradiative recombination in the hole transport layer (HTL) by introducing electron-donating groups to enhance conjugation effect and electron cloud density in 2D triphenylamine polymers. Nonadiabatic molecular dynamics calculations confirm that conjugated systems with electron-donating groups exhibit smaller energy level oscillation compared to those with electron-absorbing groups. Further investigation reveals that the introduction of low-frequency phonons in electron-donating group systems shortens nonadiabatic coupling and inhibits nonradiative recombination. These electron-donating groups can decrease the valence band maximum of 2D polymers and promote hole transport. Our study presents a new design strategy to suppress nonradiative recombination in HTL for efficient perovskite optoelectronics.
Article
Nanoscience & Nanotechnology
Xiufeng Song, Yuxuan Jian, Xusheng Wang, Jiawei Chen, Qingsong Shan, Shengli Zhang, Zhanyang Chen, Xiang Chen, Haibo Zeng
Summary: Perovskites have great potential for use in photodetectors due to their exceptional electrical and optical properties. By integrating two-dimensional materials with perovskites, it is possible to achieve excellent optoelectrical properties by utilizing the high carrier mobility of the 2D materials and strong light absorption of perovskite. In this study, a photodetector based on the WTe2/CsPbI3 heterostructure is demonstrated. The WTe2/CsPbI3 heterojunction facilitates efficient charge transfer, leading to quenching and shortened lifetime of photoluminescence for CsPbI3 perovskite. Coupling with WTe2 significantly improves the photoresponsivity of the CsPbI3 photodetector due to the high-gain photogating effect. The WTe2/CsPbI3 heterojunction photodetector exhibits a large responsivity of 1157 A W-1 and a high detectivity of 2.1 x 10(13) Jones, paving the way for high-performance optoelectronic devices based on 2D materials/perovskite heterojunctions.
Article
Materials Science, Multidisciplinary
Min Xie, Xinyan Xia, Yuanyuan Tai, Xinwei Guo, Jialin Yang, Yang Hu, Lili Xu, Shengli Zhang
Summary: In this study, we used the first-principles method to calculate the band gap and mobility of the two-dimensional pentagonal MX2. The results of the Heyd Scuseria Ernzerhof (HSE06) hybrid functional calculation showed that the 2D pentagonal MX2 is an indirect bandgap semiconductor with a band gap ranging from 1.86 eV to 3.01 eV. The study also revealed that the 2D pentagonal MX2 has anisotropic characteristics in terms of effective mass and carrier mobility, with PtS2 exhibiting the highest hole mobility (5009.42 cm2 V-1 s-1). These findings indicate that the 2D pentagonal MX2 semiconductor has great potential for application in electronic devices.
Article
Nanoscience & Nanotechnology
Shuai Zhang, Linxiang Yang, Gaoyu Liu, Shengli Zhang, Qingsong Shan, Haibo Zeng
Summary: In this research, an ultrathin indium sulfide shell was constructed on the surface of Zn-Ag-In-Ga-S quantum dots to effectively eliminate electron vacancies and enhance the photoluminescence quantum yield. The optimized structure also alleviated lattice distortion and achieved a more balanced carrier distribution within the quantum dots. Based on these improvements, red quantum dot light-emitting diodes with the highest external quantum efficiency were achieved.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Electrical & Electronic
Hengze Qu, Shengli Zhang, Haibo Zeng
Summary: This study demonstrates that 2D lateral MSi2N4 heterostructures can break through the thermionic limitation, enabling the production of sub-thermionic rectifier diodes and field-effect transistors. These findings provide new opportunities for overcoming power consumption challenges in next-generation electronics.
IEEE ELECTRON DEVICE LETTERS
(2023)
Article
Engineering, Electrical & Electronic
Jialin Yang, Wenhan Zhou, Chuyao Chen, Jingwen Zhang, Hengze Qu, Xiaojia Yuan, Zhenhua Wu, Haibo Zeng, Shengli Zhang
Summary: In this study, a novel contact strategy using type-III heterostructures as electrodes and two 2-D materials as channels was proposed to achieve low-resistance contacts. The results showed that Ohmic contacts can be achieved in both n-and p-type devices in different systems.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2023)
Article
Chemistry, Physical
Wei Wang, Qinyang Sheng, Guowei Zhi, Yuan Zhao, Ruiyang Qu, Luanhong Sun, Shengli Zhang
Summary: By adding CdS, the performance of heterojunction photocatalyst can be improved, the carrier recombination rate can be reduced, and the photocatalytic degradation activity can be enhanced. The addition of CdS also changes the charge transfer mechanism and raises the energy level of photoelectrons, resulting in a certain photocatalytic hydrogen evolution capacity.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Xiangyu Guo, Shengli Zhang, Liangzhi Kou, Chi-Yung Yam, Thomas Frauenheim, Zhongfang Chen, Shiping Huang
Summary: In this study, a data-driven framework was developed to explore potential 2D materials with high electrocatalytic activity and stability for oxygen electrocatalysis. Through comprehensive evaluation of over 6300 materials, 1411 candidates were identified, and further computational analysis revealed the possible dissolution and oxidation of active materials under reaction conditions. Based on these findings, 24 ORR catalysts and 2 OER catalysts with superior activity and stability were screened out, providing a pathway for designing high-performance electrocatalysts for practical applications.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Physical
Lijun Xu, Guohui Zhan, Kun Luo, Fei Lu, Shengli Zhang, Zhenhua Wu
Summary: Researchers conducted first-principles calculations and found an ohmic contact and a low van der Waals barrier in the C-31/MoS2 heterostructure. This finding provides a promising new contact metal material for two-dimensional nanodevices based on MoS2.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Mengwei Gao, Bo Cai, Gaoyu Liu, Lili Xu, Shengli Zhang, Haibo Zeng
Summary: To accelerate the application of quaternary optoelectronic materials in luminescence, new quaternary semiconductor materials with excellent properties need to be developed. Traditional trial-and-error methods are laborious and inefficient when facing numerous alternative quaternary semiconductors. In this study, machine learning (ML) combined with density functional theory (DFT) calculation was used to predict the bandgaps of 2180 undeveloped but environmentally friendly quaternary semiconductors. The ML model achieved a high evaluation coefficient (R-2) of 0.93 using a random forest algorithm. Four novel quaternary semiconductors with direct bandgaps were selected and their electronic structures and optical properties were further studied by DFT calculations, revealing their promising features.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Lihong Zhang, Xiangyu Guo, Shengli Zhang, Thomas Frauenheim, Shiping Huang
Summary: This study reports a new type of double atom catalysts (HDACs) for the hydrogen evolution reaction (HER). By introducing nonmetal atoms near the metal sites, unique charge communication is enabled, leading to different catalytic activity compared to single atom counterparts. Machine learning analysis identifies key characteristics affecting catalytic activity and establishes a predictable framework for fast screening of unknown HDACs.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Lili Xu, Lei Zheng, Yu Jing, Xiangyu Guo, Xuemin Hu, Bo Xu, Shengli Zhang
Summary: This study conducted high-throughput calculations to find new candidate materials for the electron transport layer of high-performance perovskite light-emitting diodes. Among the identified candidates, 2D Tp-DAAQ and 2D Tp-DABDA with electron-accepting substituents showed the most promising performance.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Nanoscience & Nanotechnology
Xinwei Guo, Xuemin Hu, Shuyu Zhang, Jialin Yang, Chuyao Chen, Jingwen Zhang, Hengze Qu, Shengli Zhang, Wenhan Zhou
Summary: The advantages of 2D material Be2C in alleviating the issues of short-channel effect and power dissipation in field-effect transistors (FETs) are discussed in this study. The investigation reveals that Be2C has planar anticonventional bonds and a direct bandgap, and its p-type FETs can achieve remarkable performance, exceeding the demands of the International Roadmap for Devices and Systems. The findings demonstrate the tremendous potential of 2D Be2C for the next generation of high-performance and low-power electronics applications.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Electrical & Electronic
Xiufeng Song, Xiang Chen, Haibo Zeng, Yuxuan Jian, Xusheng Wang, Cheng Zhu, Tingting Guo, Shengli Zhang, Xi Chen
Summary: A highly sensitive photodetector constructed with ReSn2 and AsP using van der Waals heterojunction exhibits reduced dark current, high responsivity, external quantum efficiency, and specific detectivity, with a millisecond-level response speed. The separation of photogenerated carriers at the interface plays a crucial role in performance improvement for heterojunction photodetectors.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Chemistry, Physical
A. Aathif Basha, Attar Kubaib, Mohammad Azam
Summary: The properties of a set of compounds were comprehensively assessed using various analytical techniques, revealing their stability and favorable drug-like characteristics. Potential antiviral and antioxidant properties were predicted, indicating promise for biological efficacy.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Meiqi Liu, Baoming Hou, Yuheng Li, Yuyu Pan, Bing Yang
Summary: This paper investigates the application potential of thermally activated delayed fluorescent (TADF) molecules with donor-acceptor-donor-acceptor pi-conjugated macrocycle structures in organic light-emitting diodes. The study finds that the macrocyclic structure has a smaller energy gap between the first singlet excited state and the first triplet excited state compared to the linear structure. The TADF efficiency is also analyzed and explained based on spin-orbit coupling and intersystem crossing rates.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Run Liu, Jiahui Liu, Jiarui Fang, Xiruo Bai, Dan Wang, Yixuan Qie, Shuqi Zu, Guancheng Wang, Xinyi Sui, Runyao Chang, Yizhu Wang, Ziheng Li
Summary: This paper investigates the remodeling effect of H2O molecules and their adsorption behavior on Co2+-doped SnO2 (221) crystal plane materials. The results show that H2O molecules remodel the crystal plane by creating oxygen defects, leading to hydroxylation. The hydroxylated crystal surface adsorbs O2 and then H2O molecules, affecting the electrical conductivity of the crystal plane.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Marisol Ibarra-Rodriguez, Paul Horley, Mario Sanchez
Summary: In this study, the functionalized borophene was investigated as a potential sensor or transporter of glucose for biomedical applications. The adsorption of glucose molecules on different boron-based complexes was studied, and the results showed that these complexes have high binding energies and can efficiently adsorb glucose molecules. The findings suggest that borophene-based systems with different oxidation states hold promise for intelligent drug delivery and biosensor design.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Syed Hassan Sarwar, Saad Jawaid Khan, Syed Faraz Jawed
Summary: The medical community is currently focusing on targeted and controlled drug delivery, and many researchers are utilizing computational resources to understand drugnanocarrier combinations and develop targeted drug delivery systems. This study used molecular dynamics to investigate the encapsulation capacity of Carbazochrome, a hemostatic drug, in Single-Walled Carbon Nanotubes of different morphological variations. The results showed that the nanotube radius and length had the most significant impact on the encapsulation capacity, followed by nanotube chirality. Temperature also affected the drug encapsulation when the nanotube radius was not very large and the chiral angle was near 30 degrees.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
Article
Chemistry, Physical
Yinquan Sui, Mengying Sun, Yongxin Wang, Zhitong Xu, Jinglu Yan, Huanpeng Liu
Summary: In this study, the structural and hydrogen storage properties of loaded Pt atoms were investigated using density functional theory (DFT) with and without substitution of B atoms on the edges of conical graphene layers (CGL). It was found that the position of the substituted B atom at the edge of the CGL has an important effect on the position of the loaded Pt atom and its hydrogen adsorption and storage properties.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2024)
