Article
Chemistry, Physical
Kizashi Yamaguchi, Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami
Summary: A multiple S-3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II is examined based on key intermediates elucidated by calculations. The results suggest that the Mn-Hydroxide configuration plays a major role in the S3 state, while Mn-Oxyl has only a partial contribution. The oxyl-radical character is significantly reduced by the coordination of the Ca ion.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Hiroshi Isobe, Mitsuo Shoji, Takayoshi Suzuki, Jian-Ren Shen, Kizashi Yamaguchi
Summary: In photosystem II, water is oxidized to dioxygen through a Mn4CaO5 cluster, with two competing reaction routes, stepwise and concerted, affecting the formation of the final stable closed structure.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Brandon P. Russell, David J. Vinyard
Summary: The Mn4CaO5 oxygen-evolving complex in Photosystem II is crucial for water oxidation. D1 residue R334 participates in proton release and interacts with PsbO. A D1-R334G mutant destabilizes the OEC but stabilizes the S2 intermediate.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
(2024)
Article
Chemistry, Multidisciplinary
Ciaran J. Rogers, Olivia Hardwick, Thomas A. Corry, Felix Rummel, David Collison, Alice M. Bowen, Patrick J. O'Malley
Summary: ELDOR-detected nuclear magnetic resonance (EDNMR) spectral simulations combined with broken-symmetry density functional theory (BS-DFT) calculations were used to obtain and assign the 55Mn hyperfine coupling constants (hfcs) for modified forms of the water oxidizing complex in the penultimate S3 state of the water oxidation cycle. The study showed that an open cubane form of the core Mn4CaO6 cluster explained the magnetic properties of the dominant S = 3 species, eliminating the need for a recently suggested closed cubane intermediate.
Article
Chemistry, Inorganic & Nuclear
Angela A. Shiau, Heui Beom Lee, Paul H. Oyala, Theodor Agapie
Summary: This article reports the synthesis and characterization of a stable (Mn4O4)-O-IV cuboidal complex supported by a disiloxide ligand. The substitution of an anionic acetate or amidate ligand with a dianionic disiloxide ligand improves the stability and shifts the reduction potential of the complex.
INORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Masahiro Saito, Keisuke Saito, Hiroshi Ishikita
Summary: Despite the abundance of iron on earth, manganese serves as the catalytic center for water splitting in photosystem II. In order to understand why nature employs manganese instead of iron, a study investigated the Fe4CaO5 cluster in the PSII protein environment using a QM/MM approach. It was found that substituting manganese with iron resulted in protonation of mu-oxo bridges, highlighting the relevance of manganese in natural water splitting.
Article
Biochemistry & Molecular Biology
Divya Kaur, Yingying Zhang, Krystle M. Reiss, Manoj Mandal, Gary W. Brudvig, Victor S. Batista, M. R. Gunner
Summary: Photosystem II uses water as the primary electron source for photosynthesis, with water-filled channels playing a crucial role in bringing in and transporting water molecules. Analysis shows that the water chain in the broad channel is better connected, facilitating proton translocation. However, the specific roles of each pathway in the oxidation and reduction processes still need further investigation.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
(2021)
Article
Plant Sciences
Brandon P. Russell, David J. Vinyard
Summary: The study found that the first Mn2+ oxidation event in the assembly of the oxygen-evolving complex in Photosystem II requires chloride-facilitated deprotonation. This process is dependent on the presence of calcium at physiologically relevant pH values.
PHOTOSYNTHESIS RESEARCH
(2022)
Article
Multidisciplinary Sciences
Rana Hussein, Mohamed Ibrahim, Asmit Bhowmick, Philipp S. Simon, Ruchira Chatterjee, Louise Lassalle, Margaret Doyle, Isabel Bogacz, In-Sik Kim, Mun Hon Cheah, Sheraz Gul, Casper de Lichtenberg, Petko Chernev, Cindy C. Pham, Iris D. Young, Sergio Carbajo, Franklin D. Fuller, Roberto Alonso-Mori, Alex Batyuk, Kyle D. Sutherlin, Aaron S. Brewster, Robert Bolotovsky, Derek Mendez, James M. Holton, Nigel W. Moriarty, Paul D. Adams, Uwe Bergmann, Nicholas K. Sauter, Holger Dobbek, Johannes Messinger, Athina Zouni, Jan Kern, Vittal K. Yachandra, Junko Yano
Summary: The process of light-driven oxidation of water to molecular oxygen catalyzed by the oxygen-evolving complex (OEC) in Photosystem II (PS II) involves the transport of water molecules and protons. High-resolution structures and data of various time points reveal potential pathways for substrate water insertion and proton release, indicating the O1 channel as the likely water intake pathway and the Cl1 channel as the likely proton release pathway.
NATURE COMMUNICATIONS
(2021)
Article
Plant Sciences
Hiroyuki Mino
Summary: The temperature dependence of the formation of the g similar to 5 S-2 state electron paramagnetic resonance (EPR) signal in photosystem II (PSII) was investigated. It was found that the g similar to 5 signal can be produced at an illumination above 200 K, and its formation is half inhibited at approximately 215 K. The study also estimated the activation energy, enthalpy, and entropy of the g similar to 5 state formation.
PHOTOSYNTHESIS RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Hiroshi Kuroda, Keisuke Kawashima, Kazuyo Ueda, Takuya Ikeda, Keisuke Saito, Ryo Ninomiya, Chisato Hida, Yuichiro Takahashi, Hiroshi Ishikita
Summary: The study utilized MD simulations and mutagenesis to identify the proton-transfer pathway in photosystem II, with D1-Asp61 being crucial in the process.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
(2021)
Article
Multidisciplinary Sciences
Guoqiang Huang, Yanan Xiao, Xiong Pi, Liang Zhao, Qingjun Zhu, Wenda Wang, Tingyun Kuang, Guangye Han, Sen-Fang Sui, Jian-Ren Shen
Summary: Psb27 is a small thylakoid lumen-localized protein that interacts with CP43 in the PSII complex, leading to conformational changes in other subunits and affecting the biogenesis and repair of PSII.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Biochemistry & Molecular Biology
Elena Lovyagina, Boris Semin
Summary: This study compared the resistance of photosystem II (PSII) preparations to elevated temperatures at pH 6.5 and 5.7. The findings show that PSII membranes suspended in buffer with pH 5.7 are less sensitive to heat stress compared to samples at pH 6.5, potentially due to a pH-dependent change in the OEC manganese cations redox potential.
JOURNAL OF PLANT BIOCHEMISTRY AND BIOTECHNOLOGY
(2022)
Article
Plant Sciences
David A. Flesher, Jinchan Liu, Jessica M. Wiwczar, Krystle Reiss, Ke R. Yang, Jimin Wang, Mikhail Askerka, Christopher J. Gisriel, Victor S. Batista, Gary W. Brudvig
Summary: This study explores the effect of glycerol on the relative stability of different intermediate states of the oxygen-evolving complex in photosystem II. The results show that glycerol disrupts the hydrogen-bond network in the narrow channel, leading to an increase in the stability of a specific high-spin state.
PHOTOSYNTHESIS RESEARCH
(2022)
Review
Plant Sciences
Charles F. Yocum
Summary: These special issues of photosynthesis research present papers documenting progress in revealing the many aspects of photosystem 2, a unique and complex system. The author provides a personal assessment of the progress observed over a four-decade research career, discussing some remaining unsolved issues.
PHOTOSYNTHESIS RESEARCH
(2022)
Article
Electrochemistry
Yuxin Wu, Kazuhide Kamiya, Takuya Hashimoto, Rino Sugimoto, Takashi Harada, Katsushi Fujii, Shuji Nakanishi
Review
Chemistry, Multidisciplinary
Kazuhide Kamiya, Katsushi Fujii, Masakazu Sugiyama, Shuji Nakanishi
Summary: Integrated artificial photosynthesis aims to establish optimized systems for carbon recycling by combining high-efficiency photovoltaic and CO2 electrolysis technologies to achieve high efficiency and selectivity in converting sunlight into hydrocarbon products.
Article
Chemistry, Physical
Koji Ogata
Summary: The study reveals that collective molecules exhibit cooperative principal component (PC) modes forming vorticial or torus-like structures, not only in water or methane molecules but also in proteins. Cooperative motions of proteins and surrounding water molecules strongly contribute to protein structure and function, influencing PC mode structures and indicating similarities in proteins with the same folds.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Review
Energy & Fuels
Ibrahim Khan, Almaz Jalilov, Katsushi Fujii, Ahsanulhaq Qurashi
Summary: Solar energy conversion, particularly through photoelectrochemical water splitting, is a promising approach to produce clean hydrogen energy. Semiconductors, such as TiO2 and ZnO, play a crucial role in absorbing solar radiation to generate electron-hole pairs for water splitting. Aligned nanoarrays (NAs) in various forms have shown great potential as photoactive materials for PEC water splitting, with a focus on their synthesis, characterizations, and performance compared to other morphologies.
Article
Chemistry, Physical
Katsushi Fujii, Takenari Goto, Kayo Koike, Masakazu Sugiyama, Shinichiro Nakamura, Satoshi Wada
Summary: The optical properties and results of photoelectrochemical analysis of n-type GaN were examined, revealing that the intermediate hole trap state associated with yellow luminescence could potentially be a carrier transfer site for water oxidation. It was estimated that the hole responsible for electrode corrosion follows a different pathway and is associated with the hole located at the valence band edge.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Electrochemistry
Kayo Koike, Miyuki Nara, Minori Fukushima, Hyojung Bae, Jun-Seok Ha, Katsushi Fujii, Satoshi Wada
Summary: Electrochemical CO2 reduction is essential for developing a sustainable closed-carbon-cycle society. This study shows that product selectivity in CO2 reduction can be improved through surface modification of metal cathodes. Coating the cathodes with Ag nanoparticles yields the highest Faradaic efficiency for CO production in an aqueous KHCO3 system. These findings suggest that the reduction products can be tuned through surface modification.
Article
Physics, Multidisciplinary
Yuki Sakamoto, Katsushi Fujii, Shinichiro Nakamura, Kaoru Ohno
Summary: Investigating the behavior of the dielectric function in the vacuum region near the metal surface is crucial in studying the local electric field enhancement. We conducted calculations on the position dependent dielectric function near the Cu(100) surface and found a long-lived tail of the dielectric function outside the surface, providing clear evidence of field enhancement. The calculated dielectric function depends on the directions of the oscillating electric field and the system.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
(2022)
Article
Physics, Applied
Takeharu Murakami, Kei Morishita, Kazuki Koike, Katsushi Fujii, Satoshi Wada
Summary: Polymer electrolyte membrane (PEM) reactors, also known as zero-gap cells, have great potential for significant CO2 reduction in electrochemical CO2 reduction reactors. However, determining the internal voltage distribution in these thin reactor cores is challenging. To address this, we placed three reference electrodes in the reactor and analyzed the voltage values from each electrode to determine the anode voltage, membrane's ohmic loss, and cathode voltage. Our study found that the reference electrode in contact with the anion exchange membrane extending outside the cell provided the most reliable voltage measurement. Combining this voltage with the resistance of the exchange membrane obtained through electrochemical impedance spectroscopy allowed us to breakdown the voltage distribution inside the cell.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Osama R. M. Metawea, Miyuki Nara, Takeharu Murakami, Satoshi Wada, Katsushi Fujii, Yoshihiro Ito, Masuki Kawamoto
Summary: A highly efficient single-walled carbon nanotube electrocatalyst, loaded with platinum nanoparticles using a newly developed suspension method, exhibits low overpotential for hydrogen evolution and shows high mass activity in a PEM electrolyzer.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Osama R. M. Metawea, Miyuki Nara, Takeharu Murakami, Hirotaka Okabe, Naoki Matsuda, Satoshi Wada, Katsushi Fujii, Yoshihiro Ito, Masuki Kawamoto
Summary: Proton exchange membrane (PEM) water electrolysis is a promising method for clean hydrogen production. A new approach using aqueous-dispersed PtNPs as a dispersant for carbon nanomaterials (CNMs) is reported, resulting in efficient PtNP/CNM composites. The PtNP/SWCNT nanocomposite exhibits a mass activity of 89,300 A g(Pt) (-1), 270 times higher than that of Pt/C.
ACS APPLIED NANO MATERIALS
(2023)
Article
Energy & Fuels
Katsushi Fujii, Kayo Koike, Katsuhiko Tsuno, Satoshi Wada
Summary: This study introduces a simple method for estimating the scale design of energy systems with hydrogen storage based on natural energy and local weather conditions. It is found that local weather conditions have a significant impact on the system scale.
JOURNAL OF THE JAPAN INSTITUTE OF ENERGY
(2021)
Article
Physics, Applied
Katsushi Fujii, Takenari Goto, Shinichiro Nakamura, Takafumi Yao
Summary: The photoluminescence intensity of n-type GaN grown by metal-organic vapor phase epitaxy shows different proportional relationships with excitation intensity at lower and higher excitation intensities compared to undoped bulk GaN grown by hydride vapor phase epitaxy. The observed proportionality is well explained by exciton-exciton annihilation in one-dimensional structures.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Kayo Koike, Katsushi Fujii, Tomonori Kawano, Satoshi Wada
PLANT SIGNALING & BEHAVIOR
(2020)
Article
Chemistry, Physical
Yuki Sakamoto, Yusuke Noda, Kaoru Ohno, Kayo Koike, Katsushi Fujii, Tomiko M. Suzuki, Takeshi Morikawa, Shinichiro Nakamura
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Multidisciplinary
Muhammad Imran, Saba Waqar, Koji Ogata, Mahmood Ahmed, Zobia Noreen, Sundus Javed, Nazia Bibi, Habib Bokhari, Asma Amjad, Muhammad Muddassar
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)
