Article
Chemistry, Physical
Chuangwei Liu, Derek Hao, Jin Ye, Sheng Ye, Fengling Zhou, Hongbo Xie, Gaowu Qin, Jiating Xu, Jian Liu, Song Li, Chenghua Sun
Summary: The room-temperature nitrogen reduction reaction (NRR) has great importance in the fertilizer industry and fundamental catalysis science. This study demonstrates the knowledge-driven design of boron-doped TiO2 as a photocatalyst for NRR. Among 54 catalysts, boron-doped anatase TiO2(101) is identified as an exceptional NRR catalyst with strong visible-light absorption and excellent reactivity. Experimental validation shows that B-doped TiO2 nanosheet achieves high ammonia production under simulated sunlight, renewing the performance record for Ti-based photocatalysts for NRR. This work highlights the importance of dual active site catalysts for nitrogen activation and reduction and demonstrates the capacity of knowledge-driven catalyst design.
ADVANCED ENERGY MATERIALS
(2023)
Article
Polymer Science
David O. Idisi, Evans M. Benecha
Summary: The study investigates the superparamagnetic properties of reduced graphene oxide (rGO) by varying the crystallite size and incorporating gold nanoparticles (Au-NP). The superparamagnetic characteristics of rGO and rGO: Au-NP were confirmed through X-ray diffraction analysis. Density functional theory calculations showed that the presence of hydroxyl functional group and Au atomic doping led to additional unoccupied states and increased spin density contributions. Partial density of states analysis revealed that C-2p, O-2p, and Au-5d orbitals were the major contributors to the magnetic properties of rGO composites.
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS
(2023)
Article
Energy & Fuels
Taja Zibert, Blaz Likozar, Matej Hus
Summary: The Haber-Bosch process has been widely used for ammonia synthesis, but its environmental impact has led to the search for greener methods. Photocatalysis using doped titanium dioxide (TiO2) shows promise as an alternative method. This study investigates the electronic properties of TiO2 clusters with and without Ru and their ability to activate nitrogen, hydrogen, and ammonia.
Article
Chemistry, Physical
Kyong-Hwan Chung, Byung-Joo Kim, Young-Kwon Park, Sang-Chai Kim, Sang-Chul Jung
Summary: The study prepared amorphous N-doped TiO2 through sol-gel method and found that even after low-temperature heat treatment, the photocatalyst still exhibited activity under visible light, making it applicable for plastics with excellent utility.
Article
Materials Science, Multidisciplinary
Yaoxin Ding, Danni Xue, Hanzhou Yu, Jie Shen
Summary: Mo/N co-doped TiO2 nanotube array films were prepared using magnetron sputtering and anodization. The effects of doping concentration and nanotube morphology on the structure, morphology, elemental composition, light-absorption capacity, and optoelectronic properties of TiO2 nanotubes were investigated. The results showed that Mo primarily incorporated into the TiO2 lattice in the Mo6+ valence state, while N was mainly embedded into the lattice as interstitial atoms. Also, the Mo/N co-doped TiO2 nanotube array films exhibited the best photovoltaic performance with a photogenerated current of 0.50 μA/cm(2), which was 5.5 times higher than that of Mo-doped TiO2. This enhancement in photocatalytic efficiency can be attributed to the increased concentration of photogenerated electrons and holes, reduced band gap width, and intense light absorption within the visible spectrum.
Article
Chemistry, Physical
Jing Wu, Lei Yang, Xin Liu, Ze Zhang, Shanping Liu, Beibei Xiao
Summary: Considering the significance of ammonia in the chemical industry, there is a strong interest in designing effective catalysts for N-2-to-NH3 conversion. In this study, the electrocatalysis of graphene anchored with six-coordinated transition metal atoms for nitrogen fixation was investigated using density functional theory calculations. The analysis showed that the ZrN6 configuration displayed good activity for ammonia synthesis under an overpotential of 0.51 V. The presence of N-6 coordination increased electron accumulation on the NNHx intermediates, weakening the intermolecular N-N bond and reducing the thermodynamic barrier of the protonation process. This work provides insight into the interaction between transition metals and adjacent coordination in tuning reactivity.
Article
Chemistry, Inorganic & Nuclear
Anto M. Xavier, I. Davis Jacob, S. Surender, M. S. S. Saravana Kumaar, P. Elangovan
Summary: This paper demonstrates that low concentration Cu doping can modify the electronic properties of TiO2. Experimental results show that Cu doping leads to the formation of tetragonal anatase phase in TiO2, UV-vis spectroscopy reveals a reduction in band gap after doping, and SEM observation indicates no significant changes in microstructures of the doped material.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Engineering, Chemical
Jing-Hua Tzeng, Chih-Huang Weng, Li-Ting Yen, Gulomjon Gaybullaev, Che-Jui Chang, Mark Daniel G. de Luna, Yao-Tung Lin
Summary: This study compared the photocatalytic performance of nano-sized nitrogen-doped titanium oxide (N-TiO2) and tourmaline-nitrogen-co-doped titanium oxide (T-N-TiO2) for inactivation of pathogens under visible light irradiation, using Staphylococcus aureus as a model pathogen. The results showed that the photocatalyst dosage, initial microbial concentration, and visible light intensity are key factors affecting the photocatalytic inactivation process for both photocatalysts. Additionally, T-N-TiO2 exhibited better inactivation efficiency for various pathogens compared to N-TiO2.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Keda Wang, Jing Yu, Caixia Chi, Guiling Zhang
Summary: By employing density functional theory, we systematically studied the magnetic properties of delta-MoN induced by Mn doping and identified the origin of magnetism. We found that Mn doping leads to magnetism in delta-MoN and the coupling between Mn dopants is closely related to the electronic processes occurring in the connecting segment between them.
Article
Chemistry, Physical
Herman Heffner, Ricardo Faccio, Ignacio Lopez-Corral
Summary: Research findings show that the doping of C atoms in TiO2(B) leads to the emergence of impurity states, a significant decrease in the band gap energy, and an enhanced ability to absorb visible and infrared spectra. Doping with C@Ti not only changes the structural arrangement around the impurity, but also exhibits different electronic and optical behaviors compared to the pure TiO2(B) model.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Yunqi Li, Jing Li, Yang-Gang Wang, Xiran Chen, Mingtao Liu, Zhong Zheng, Xihong Peng
Summary: In this work, density functional theory calculations were used to investigate the mechanism of carbon corrosion on nitrogen-doped carbon support, determining the most energetically preferred mechanism and providing theoretical insights and design guidelines for optimizing carbon materials. Abundance of nitrogen moieties aggravated carbon corrosion, while specific types of graphitic N and pyridinic N were found to improve carbon corrosion resistance. The control of nitrogen concentration was highlighted as necessary in designing optimized carbon materials.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Yin-Pai Lin, Inta Isakovica, Aleksejs Gopejenko, Anna Ivanova, Aleksandrs Zacinskis, Roberts I. Eglitis, Pavel N. D'yachkov, Sergei Piskunov
Summary: Based on time-dependent density functional theory (TD-DFT), first-principle calculations were performed to predict optical properties and transition states of pristine, N- and S-doped, and N+S-codoped anatase TiO2 nanotubes of 1 nm-diameter. The study shows that dopants can enhance the visible-light-driven photoresponse in TiO2 nanotubes, potentially improving the efficiency of hydrogen production in water-splitting applications.
Article
Chemistry, Multidisciplinary
Kim Eklund, Antti J. Karttunen
Summary: Nitrogen-doped carbon nanotubes (N-CNTs) hold promise in various applications, with this study using hybrid density functional theory and semiclassical Boltzmann transport theory to investigate the impact of different substitutional nitrogen doping configurations on the electrical conductivity of N-CNTs. The results show significant variations in conductivity and relative energies of different dopant configurations, providing insights for optimizing the electrical transport properties of N-CNTs.
Article
Physics, Applied
Poonam Sharma, Alok Shukla, Brahmananda Chakraborty
Summary: By utilizing state-of-the-art density functional theory with various functionals, we have successfully achieved stable room temperature ferromagnetism in nonmagnetic LaH3 through C substitution. The induced magnetic moment is mainly contributed by the 2p orbital of the substituted C atom. The verification of the Stoner criterion further confirms the onset of ferromagnetism in the system, with a computed Curie temperature above room temperature. The reduced formation energy and lower impurity concentration ensure the practical feasibility of establishing room temperature ferromagnetism from the nonmagnetic host and dopant.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Jiangtao Huang, Aiyun Meng, Zongyan Zhang, Shaolei Xiao, Xuanmeng Guo, Xiaoyuan Wu, Shuqi Huang, Guanjie Ma, Peigang Han, Bin He
Summary: In this study, nitrogen-doped titanium dioxide/boron-doped diamond heterojunction (N-TiO2/BDD) was proposed as an effective approach to improve the catalytic activity. The N-TiO2/BDD heterojunction showed enhanced photoelectrochemical (PEC) activity compared to TiO2/BDD, with extended absorption spectrum and higher electrical conductivity. The performance of N-TiO2/BDD was influenced by doping concentration and bias potential. Under optimized conditions, the N-TiO2/BDD heterojunction achieved a larger current density and demonstrated promising applications in organic pollutant treatment.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Xiaofei Hu, Paul Hyunggyu Joo, Edward Matios, Chuanlong Wang, Jianmin Luo, Kesong Yang, Weiyang Li
Article
Multidisciplinary Sciences
Yusheng Lei, Yimu Chen, Ruiqi Zhang, Yuheng Li, Qizhang Yan, Seunghyun Lee, Yugang Yu, Hsinhan Tsai, Woojin Choi, Kaiping Wang, Yanqi Luo, Yue Gu, Xinran Zheng, Chunfeng Wang, Chonghe Wang, Hongjie Hu, Yang Li, Baiyan Qi, Muyang Lin, Zhuorui Zhang, Shadi A. Dayeh, Matt Pharr, David P. Fenning, Yu-Hwa Lo, Jian Luo, Kesong Yang, Jinkyoung Yoo, Wanyi Nie, Sheng Xu
Article
Nanoscience & Nanotechnology
Junfeng Ding, Jianli Cheng, Fatih Dogan, Yangyang Li, Weinan Lin, Yingbang Yao, Aurelien Manchon, Kesong Yang, Tom Wu
ACS APPLIED MATERIALS & INTERFACES
(2020)
Review
Chemistry, Multidisciplinary
Yuheng Li, Kesong Yang
Summary: Halide perovskites have shown great promise as next-generation materials in optoelectronics, but the prototypical organic-inorganic hybrid lead halide perovskites suffer from toxicity and low stability. Recently, high-throughput computational materials design has emerged as a powerful approach to accelerate the discovery of new halide perovskite compositions or even novel compounds beyond perovskites.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2021)
Review
Chemistry, Physical
Kesong Yang, Ying Dai, Baibiao Huang
Article
Chemistry, Physical
Yuan Zeng, Paul Hyunggyu Joo, Kesong Yang, Andrea R. Tao
Summary: In this study, CuSexS1-x nanocrystals were synthesized using a computation-driven approach to modulate their optical bandgap energy by tuning the composition. The experimental results showed qualitative agreement with predicted material properties, with quantitative deviations likely resulting from unaccounted for interfacial and morphological characteristics in DFT models.
CHEMISTRY OF MATERIALS
(2021)
Review
Energy & Fuels
Joseph Wong, Kesong Yang
Summary: 2D hybrid perovskites show higher tunability and better material properties compared to 3D hybrid perovskites, which has attracted significant attention. Research progress on structural characterization, materials synthesis approaches, optoelectronic and multiferroic properties, defect states, moisture stability, and related devices applications are discussed in this review.
Review
Chemistry, Physical
Sicong Jiang, Kesong Yang
Summary: Heusler compounds, a large family of intermetallic compounds, provide a broad playground for novel materials design. High-throughput computational design has emerged as an efficient approach to search for target materials with desired properties, and potential future research directions in the field are discussed.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Nanoscience & Nanotechnology
Sicong Jiang, Safdar Nazir, Kesong Yang
Summary: This study presents a high-throughput screening approach to find candidate Heusler/MgO material interfaces for spintronic applications. By utilizing open quantum material repositories and conducting large-scale ab initio calculations, the researchers identified five full-Heusler compounds and two half-Heusler compounds as promising candidates for designing p-MTJs.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Physics, Condensed Matter
Safdar Nazir, Kesong Yang
Summary: This study presents a comprehensive investigation of the influence of interfacial disorder on the perpendicular magnetic anisotropy (PMA) of the Fe/MgO interface using first-principles calculations. The results show that underoxidation maintains the interfacial PMA but reduces the anisotropy constant, while overoxidation and oxygen migration decrease the anisotropy constant and switch the easy magnetization axis. Furthermore, the interfacial magnetic anisotropy is strongly correlated with the orbital magnetic moment difference between in-plane and out-of-plane directions.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Multidisciplinary Sciences
Yusheng Lei, Yuheng Li, Chengchangfeng Lu, Qizhang Yan, Yilei Wu, Finn Babbe, Huaxin Gong, Song Zhang, Jiayun Zhou, Ruotao Wang, Ruiqi Zhang, Yimu Chen, Hsinhan Tsai, Yue Gu, Hongjie Hu, Yu-Hwa Lo, Wanyi Nie, Taeyoon Lee, Jian Luo, Kesong Yang, Kyung-In Jang, Sheng Xu
Summary: Compared with 3D perovskites, low-dimensional metal halide perovskites have shown promising stability and electrical performance. However, their unique multiple-quantum-well structure limits the device efficiencies. In this study, a superlattice structure was fabricated using chemical epitaxy, enabling efficient carrier transport in three dimensions and improving the performance of solar cells.
Article
Chemistry, Physical
Shijie Feng, Victoria Petrova, Adam Corrao, Shen Wang, Kesong Yang, Peter G. Khalifah, Ping Liu
Summary: The choice of anion in the copper salt precursor is crucial for controlling the pore structure of NP-Cu, with lithium salt as precursor resulting in smaller copper size and higher porosity.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Review
Materials Science, Multidisciplinary
Sheron Tavares, Kesong Yang, Marc A. Meyers
Summary: Heusler alloys have emerged as exciting materials for various functional applications due to their ordered structure and unique properties. This review article discusses the discovery, magnetic and electronic properties, mechanical properties, and computational design of Heusler alloys. It also explores the challenges and future directions in this field.
PROGRESS IN MATERIALS SCIENCE
(2023)
Review
Materials Science, Multidisciplinary
Jie Yang, Xi Shen, Wei Yang, Jang-Kyo Kim
Summary: This review summarizes recent advances in the development of thermally conductive polymer composites using various templating methods, including self-templating, sacrificial templating, foam-templating, ice-templating, and template-directed chemical vapor deposition techniques. These unique methods allow for the fabrication of three-dimensional interconnected fillers with segregated, cellular, lamellar, and radially aligned structures, which are correlated to the thermal conductivity of the composites. Moreover, the review highlights the use of multiscale structural design strategies combined with different templating methods to further improve the thermal conductivity of the composites.
PROGRESS IN MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Yaqin Wang, Zhengtao Zhang, Jianli Cheng, Qinyong Zhang, Wu Tang, Kesong Yang
JOURNAL OF MATERIALS CHEMISTRY C
(2020)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
