Article
Chemistry, Multidisciplinary
Yilei Hu, Xingxing Jiang, Tianhui Wu, Yanyan Xue, Chao Wu, Zhipeng Huang, Zheshuai Lin, Jun Xu, Mark G. Humphrey, Chi Zhang
Summary: This article introduces a strategy of bandgap engineering in nonlinear optical materials through dual fluorination, and achieves wide bandgaps and strong second-harmonic generation responses in 5d(0)-transition metal fluoroiodates.
Article
Biochemistry & Molecular Biology
Abulkosim Nasriddinov, Sergey Tokarev, Vadim Platonov, Anatoly Botezzatu, Olga Fedorova, Marina Rumyantseva, Yuri Fedorov
Summary: This work investigates the use of heterobimetallic Ru(II) complexes as photosensitizers for room-temperature photoactivated In2O3-based gas sensors. The study explores the synthesis of nanocrystalline In2O3 matrix and the preparation of new ditope ligands and their ruthenium complexes. The results show that the nature of the second binding cation in the Ru(II) complexes influences the selectivity towards different gases.
Article
Energy & Fuels
Jan Keller, Hisham Aboulfadl, Lars Stolt, Olivier Donzel-Gargand, Marika Edoff
Summary: This contribution investigates the potential of RbF postdeposition treatment on ACIGS solar cells. It is found that while the open-circuit voltage and short-circuit current density can be improved, the fill factor decreases. However, for some stoichiometric samples, the drop in fill factor can be avoided, resulting in higher efficiencies. Extensive material analysis reveals that the treatment leads to modifications in the absorber layer and restricted diffusion of rubidium. A thin RbInSe2 surface layer is also suggested.
Article
Chemistry, Physical
Inocente Rodriguez-Iznaga, Vitalii Petranovskii, Felipe F. Castillon-Barraza, Sergio Fuentes-Moyado, Fernando Chavez-Rivas, Alexey Pestryakov
Summary: Multimetallic systems are used to develop materials with diverse supported species to enhance their catalytic, antimicrobial activity, etc. This study investigated the changes in nanospecies obtained from ternary Ag+-Cu2+-Zn2+/mordenite systems through thermal reduction and cooling in different atmospheres. Varying the metal content, ratios, and atmosphere during cooling resulted in diverse copper and silver nanospecies. Zinc cations altered the mordenite matrix, producing oxygen defects and surface zinc oxide sub-nanoparticles.
Article
Materials Science, Multidisciplinary
Wen-Fa Chen, Xiao-Ming Jiang, Bin-Wen Liu, Guo-Cong Guo
Summary: For the first time, the AgGaS2 structure evolved into an Ag-based sulfide system integrating dual s-block elements, leading to the discovery of two NLO crystals with excellent properties. These crystals have large band gaps and high NLO coefficients, making them potential candidates for infrared NLO materials.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Physical
Xuemei Jia, Cheng Hu, Jing Cao, Dongdong Cao, Haili Lin, Shifu Chen
Summary: The study developed an efficient composite photocatalyst, AgI/Ag/BiOCl, by utilizing Ag as an electron bridge to reduce interface resistance and the empty conduction band of BiOCl as an electron capture center. This photocatalyst showed excellent visible light photocatalytic performance for contaminant degradation, mainly due to the synergistic effects of the Ag bridge and the electron trapping center of BiOCl. Additionally, a logical photocatalytic mechanism was explored in detail using DFT calculations, offering a new strategy for designing efficient catalysts for organic contaminant removal.
APPLIED SURFACE SCIENCE
(2022)
Article
Physics, Condensed Matter
Patrick Pearson, Jan Keller, Lars Stolt, Charlotte Platzer Bjorkman
Summary: The stability of thin-film solar cells in different compositions within the (Ag,Cu)(In,Ga)Se-2 material system is evaluated. It is found that Ag-free CuInSe2 is relatively stable, while Cu(In,Ga)Se-2 and high-Ga (Ag,Cu)(In,Ga)Se-2 suffer from degradation. Ga-free (Ag,Cu)InSe2 also experiences a decrease in voltage and fill factor. Furthermore, the addition of Ag reduces doping and increases the response to treatments.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Chemistry, Physical
Shanshan Dong, Jinyuan Hu, Shucai Xia, Binli Wang, Zhiqiang Wang, Tianjun Wang, Wei Chen, Zefeng Ren, Hongjun Fan, Dongxu Dai, Jun Cheng, Xueming Yang, Chuanyao Zhou
Summary: Methanol has been used as a hole scavenger in photocatalysis to improve charge separation. Study revealed that methoxy anions on TiO2 facilitate charge transfer more effectively than methanol, enhancing photocatalytic activity.
Article
Chemistry, Multidisciplinary
Min Lin, Xiangsi Liu, Yuxuan Xiang, Feng Wang, Yunpei Liu, Riqiang Fu, Jun Cheng, Yong Yang
Summary: Solid-state nuclear magnetic resonance (ssNMR) is widely used in characterizing alkali-ion battery materials. By combining DFT calculation and deep potential molecular dynamics (DPMD) simulation, accurate analysis of materials can be achieved.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Xiaoli Jia, Jingang Jiang, Shihui Zou, Lu Han, Haiyin Zhu, Qing Zhang, Yue Ma, Peng Luo, Peng Wu, Alvaro Mayoral, Xinbao Han, Jun Cheng, Shunai Che
Summary: The development of materials integrated with ultrasmall multi-metal nanoparticles (UMMNs) and mesoporous zeolite is a significant challenge in chemistry and materials science. A novel trifunctional surfactant was designed to synthesize UMMNs confined in the zeolite matrix, exhibiting improved catalytic performance.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Qi-Yuan Fan, Ye Wang, Jun Cheng
Summary: Small cluster catalysts exhibit complex structural dynamic effects during catalytic reactions, with temperature significantly impacting their catalytic performance. The size of clusters also plays a crucial role in dynamic effects and sensitivity to temperature changes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Mei Jia, Chao Zhang, Jun Cheng
Summary: In this study, a theoretical model for computing the differential Helmholtz capacitance of oxide-electrolyte interfaces was developed using density functional theory-based finite-field molecular dynamics simulations. The results show that the dipole of interfacial adsorbed groups significantly modulates the double layer potential, leading to asymmetric distribution of capacitance. It was also found that dissociative water adsorption favors inner sphere binding of counterions, resulting in higher Helmholtz capacitance compared to nondissociative adsorption at the interface.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Electrochemistry
Min Lin, Xuerui Yang, Xi Zheng, Jianming Zheng, Jun Cheng, Yong Yang
Summary: This study used density functional theory to investigate the oxidation reaction processes of fluoroethylene carbonate and ethylene carbonate on LixCoO2 surfaces, revealing that the oxidation of fluoroethylene carbonate is more favorable than ethylene carbonate due to stronger adsorption of the fluorinated molecular fragment on the surface.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Jia-Bo Le, Xiao-Hui Yang, Yong-Bin Zhuang, Mei Jia, Jun Cheng
Summary: This article summarizes the recent progress in method development for modeling electrochemical interfaces, including different methods for describing the electrolytes at the interfaces and different schemes for charging up the electrode surfaces. It also provides an outlook for future development in modeling methods and their applications to electrocatalysis.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Tang Yang, Chengyong Yang, Jiabo Le, Zhiyong Yu, Lingzheng Bu, Leigang Li, Shuxing Bai, Qi Shao, Zhiwei Hu, Chih-Wen Pao, Jun Cheng, Yonggang Feng, Xiaoqing Huang
Summary: This study reported for the first time that palladium-sulphur nanocrystals can serve as robust and universal catalysts for efficient hydrogen peroxide production. Isolated Pd sites enhance O-2 adsorption and inhibit O-O bond dissociation, improving H2O2 selectivity and reducing degradation. The difference in surface atom composition and arrangement is key for different ORR mechanisms on Pd NCs and Pd-S NCs.
Review
Chemistry, Multidisciplinary
Xiao-Hui Yang, Yong-Bin Zhuang, Jia-Xin Zhu, Jia-Bo Le, Jun Cheng
Summary: Computational electrochemistry, a vital branch of electrochemistry, plays a significant role in studying electrode/electrolyte interfaces, facing challenges in considering solvation effects, ion distribution, and electrode potential. This review introduces energy models, calculation methods, and ways to electrify interfaces in multiscale models for understanding and simulating electrochemical scenarios.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2022)
Article
Chemistry, Physical
Jie-Qiong Li, Lingyi Meng, Jun Cheng
Summary: The relationship between the flat band potential of metal oxide semiconductors and pH depends on whether the reaction free energies for proton adsorption and desorption are equal, which determines whether the Nernstian behavior is followed. This highlights the importance of thermodynamic balance in understanding the pH dependence of flat band potential.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Juan-Juan Sun, Qi-Yuan Fan, Xin Jin, Jing-Li Liu, Tong-Tong Liu, Bin Ren, Jun Cheng
Summary: This study investigates the dynamic coupling effect of sub-nanometer gold clusters with elementary reactions using ab initio molecular dynamics and free energy calculation. The results reveal that the solid-to-liquid phase transition of cluster catalysts facilitates the reaction process, and different cluster sizes exhibit different transition temperatures, indicating a non-trivial size effect. These findings contribute to the understanding and rational design of cluster catalysts.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Qi-Yuan Fan, Jing-Li Liu, Fu-Qiang Gong, Ye Wang, Jun Cheng
Summary: The dynamic evolution of catalyst structures has a significant impact on the reactivity of catalytic reactions. This study investigates the structural dynamics and reaction free energy of a Ru-19 cluster during the dissociation of N-2, revealing that the dynamic changes of cluster structures have a notable effect on the reaction free energy and provide an opportunity for activating N-2 and achieving ammonia synthesis at low temperatures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Lang Li, Yun-Pei Liu, Jia-Bo Le, Jun Cheng
Summary: Electrocatalysis plays a crucial role in the practicability of green energy technologies. In this study, we investigate the structures and properties of electric double layers (EDLs) through ab initio molecular dynamics simulations of electrified Ag(111)/water interfaces. Our calculations successfully reproduce the subtle differences in experimental capacitance curves caused by ion effects. We find that positively charged Ag(111) water chemisorption can strengthen on weak binding, contributing to the hump in differential capacitance due to electronic effects. Additionally, bulky ClO4 increases the EDL width and decreases the water content at interfaces, and steric repulsion forces the formation of a second layer of ions at very positive potentials. These detailed factors determine the EDL capacitances that depend on the nature of counter ions.
CELL REPORTS PHYSICAL SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
X. C. Huang, W-W Li, S. Zhang, F. E. Oropeza, G. Gorni, V. A. de la Pena-O'Shea, T-L Lee, M. Wu, L-S Wang, D-C Qi, L. Qiao, J. Cheng, K. H. L. Zhang
Summary: The local atomic and electronic structure of NiCo2O4 epitaxial thin films were investigated, revealing metallic and ferrimagnetic behavior in films grown at low temperatures, and nonmagnetic semiconductor behavior in films grown at high temperatures. The influence of Ni3+ and Ni2+ valence states on the electronic structure and defect chemistry of NiCo2O4 was discussed, with Ni promoting delocalized states for metallic behavior, and oxygen vacancies leading to a band gap for semiconducting behavior. Despite a small band gap, the semiconducting NiCo2O4 shows reasonable transparency in the infrared-visible light region.
Article
Chemistry, Physical
Xiao-Hui Yang, Angel Cuesta, Jun Cheng
Summary: Electrocatalytic reduction of CO2 is an effective method to reduce CO2 emissions and achieve electrical/chemical energy conversion. By using density functional theory-based molecular dynamics, the Gibbs free energy of proton and electron transfer reactions can be calculated to determine the catalytic contribution of the electrode surface in the process. The results help in understanding the thermodynamic pathways consistent with the proposed mechanism and identifying differences between calculated results and experimental observations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)