Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01095G, Paper

Jiafan Ji, Qianqian Yan, Yi Chen, Gaosheng Zhao, Bin Jia, Li Xu, Ping Cheng
Ground-level ozone pollution poses significant risks to both ecosystems and human health, necessitating the implementation of effective control strategies. This investigtion concentrated on a monolithic ozone degradation catalyst composed of...
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Analyst, 2024, Advance Article
DOI: 10.1039/D4AN00872C, Paper

Chia Yen Liew, Wun-Long Li, Chi-Kung Ni
Logical procedures for structural determination of fructooligosaccharides and raffinose family oligosaccharides.
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Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01305K, Paper

Yi-Xuan Li, Yu-Xuan Dai, Ju-Zheng Wang, Jérôme Chauvin, Xueji Zhang, Serge Cosnier, Robert Marks, Dan Shan
The concentration of zinc ions in semen is significantly correlated to the sperm viability and male fertility. In this work, a reliable ratiometric fluorescence probe (ZIF-9-TCPP) based on the efficient...
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Analyst, 2024, Accepted Manuscript
DOI: 10.1039/D4AN01269K, Paper

Hong Zeng, Xiao Ma, Shufen Pan, Yuting Han, Yanyan Tang, Yulan Fan, Yongquan Wu
Inflammation is a complex physiological response involving various cellular and molecular events. Sulfur dioxide (SO2), which is usually in the form of HSO3- and SO32- under physiological conditions, plays a...
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Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01029A, Paper

Open Access

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Md Raduanul H. Chowdhury, Clementinah Oladun, Nuwandi M. Ariyasingha, Anna Samoilenko, Tarek Bawardi, Dudari B. Burueva, Oleg G. Salnikov, Larisa M. Kovtunova, Valerii I. Bukhtiyarov, Zhongjie Shi, Kehuan Luo, Sidhartha Tan, Juri G. Gelovani, Igor V. Koptyug, Boyd M. Goodson, Eduard Y. Chekmenev
The feasibility of ultrafast (1.7 s) ventilation MRI with a 1 × 1 × 50 mm³ voxel size is demonstrated using hyperpolarized propane gas contrast agent in excised rabbit lungs on a 0.35 T clinical MRI scanner without any scanner modification.
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Analyst, 2024, Advance Article
DOI: 10.1039/D4AN01054J, Paper

Open Access

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Eirini Malegiannaki, Pascal Bohleber, Daniele Zannoni, Ciprian Stremtan, Agnese Petteni, Barbara Stenni, Carlo Barbante, Bo M. Vinther, Vasileios Gkinis
A new micro-destructive technique for high-resolution water isotope analysis of ice samples using a Laser Ablation (LA) system coupled with a Cavity Ring Down Spectrometer (CRDS) is presented.
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Phys. Chem. Chem. Phys., 2024, 26,27684-27693
DOI: 10.1039/D4CP02867H, Paper

Yeng-Tseng Wang, Yuan-Chin Hsieh, Tin-Yu Wu
The Zika virus (ZIKV), a member of the Flaviviridae family, poses a major threat to human health because of the lack of effective antiviral drugs.
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Phys. Chem. Chem. Phys., 2024, 26,27510-27518
DOI: 10.1039/D4CP03101F, Paper

J. Zarpellon, D. H. Mosca, J. Varalda
Heavily Fe-doped GaAs, investigated using a DFT approach, reveals a spin polarized electronic band structure correlated with magnetic circular dichroism and complex Kerr and Faraday rotation angles in agreement with some previous experiments.
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Phys. Chem. Chem. Phys., 2024, 26,27348-27362
DOI: 10.1039/D4CP02431A, Paper

Millena Logrado, Yara Hellen Firmo Gomes, Tomiki Inoue, Shingo Nakane, Yoshinari Kato, Hiroki Yamazaki, Akihiro Yamada, Hellmut Eckert
Superposition of ¹⁷O triple-quantum magic-angle spinning NMR spectra of 20MgO–20Al₂O₃–60SiO₂ (MAS**) and 20Na₂O–20Al₂O₃–60SiO₂ (NAS**) glasses prepared at ambient pressure (AP) and pressurized and decompressed at 25 GPa at room temperature (HP(25)).
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Phys. Chem. Chem. Phys., 2024, 26,27301-27313
DOI: 10.1039/D4CP03217A, Paper

Valentina V. Sobornova, Valeriya V. Mulloyarova, Konstantin V. Belov, Alexey A. Dyshin, Peter M. Tolstoy, Mikhail G. Kiselev, Ilya A. Khodov
The structural and sorption characteristics of a composite material consisting of a silica aerogel loaded with flufenamic acid were investigated using a variety of nuclear magnetic resonance techniques.
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Phys. Chem. Chem. Phys., 2024, 26,27648-27659
DOI: 10.1039/D4CP01811G, Paper

Lokesh Soni, Raj Kumar, Kamendra P. Sharma, Ajay Singh Panwar
Dispersion of protein–polymer surfactant bioconjugates was stabilised by a combination of surface overcharging and steric exclusion of long chain cations in neat aprotic ionic liquid.
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Phys. Chem. Chem. Phys., 2024, 26,27382-27394
DOI: 10.1039/D4CP03716B, Paper

Steve Scheiner
All metals of the d-block are capable of forming σ and π-hole bonds to a nucleophile. Some of these bonds are typical of noncovalent bonds, but others are strong enough to be characterized as a covalent coordinate bond.
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Phys. Chem. Chem. Phys., 2024, 26,27536-27543
DOI: 10.1039/D4CP03676J, Paper

Timothy B. Huber, Ralph A. Wheeler
The accuracy of DLPNO-CCSD(T)/CBS and composite methods G3(MP2)-RAD and CBS-RAD is assessed against CCSD(T)/aug-cc-pVTZ for activation energies and reaction enthalpies in hydrocarbon radical addition reactions relevant to free radical polymerization.
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Phys. Chem. Chem. Phys., 2024, 26,27498-27509
DOI: 10.1039/D4CP02063D, Paper

Bianca Tainá Ferreira, Matheus Martins, Fritz Huguenin
This study examines the electrochemical performance of nitrogen-doped TiO₂, Fe–N–C, and CuHCF electrodes for energy conversion in acidic solution neutralization, capturing 62.9 kJ per mole of protons.
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Phys. Chem. Chem. Phys., 2024, 26,27245-27247
DOI: 10.1039/D4CP90153C, Editorial

Adam A. L. Michalchuk, Francesco Delogu
This themed collection includes a collection of articles on the fundamental basis of mechanochemical reactivity.
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Phys. Chem. Chem. Phys., 2024, 26,27807-27816
DOI: 10.1039/D4CP02817A, Paper

Open Access

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Kinga Szkaradek, Robert W. Góra
Ab initio calculations elucidate plausible intramolecular photoinduced relaxation pathways involving ring puckering and an efficient intersystem crossing in A–U and A–T base pairs, potentially hindering electron-driven proton transfer detection.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP00131A, Paper

Open Access

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Christine Gonsalves, Jorge A. Velasco, Jihong Yim, Jänis Järvilehto, Ville Vuorinen, Riikka L. Puurunen
Systematic analysis of saturation profile characteristics allowed development of an extended slope method that relates the slope of the adsorption front to the sticking coefficient for any Knudsen number.
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Phys. Chem. Chem. Phys., 2024, 26,27741-27750
DOI: 10.1039/D4CP02722A, Paper

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Simon U. Okafor, Gabriele Pinto, Michael Brdecka, William Smith, Tucker W. R. Lewis, Michael Gutierrez, Darrin J. Bellert
Rate-limiting hydrogen/deuterium tunneling rate constants are measured in the photon initiated decay of Co(CH₃COOH)⁺ with small KIE values.
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Phys. Chem. Chem. Phys., 2024, 26,27314-27324
DOI: 10.1039/D4CP03503H, Paper

Zhen Gao, Hongbo Wu, Yao He, Kai Xiong
Janus two-dimensional (2D) materials exhibit strong light absorption and high solar-to-hydrogen conversion efficiency, making them promising candidates for photocatalytic water splitting applications.
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Phys. Chem. Chem. Phys., 2024, 26,27669-27676
DOI: 10.1039/D4CP03506B, Paper

Ching-Hua Chang, Wen Chao, Cheng-Han Tsai, Mitchio Okumura, Frank A. F. Winiberg, Yasuki Endo
Pure rotational spectra of trans-ClC(O)O₂ (left) and cis-ClC(O)O₂ (right), and the potential energy curve connecting the two conformers. The energy diagram and the observed transitions for the trans-ClC(O)O₂ are also shown.
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Phys. Chem. Chem. Phys., 2024, 26,27486-27497
DOI: 10.1039/D4CP03233K, Paper

Jon Zubeltzu, Elixabete Rezabal
Improved force field parameters refine H-bond network and long-range structure in carboxylic-acid-based deep eutectic solvents.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03779K, Paper

Jiaxiang Wu, Erjun Kan, Cheng Zhan
Promising ORR/OER single atom catalysts have been designed in the form of TM–N₂X via DFT simulation.
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Phys. Chem. Chem. Phys., 2024, 26,27561-27566
DOI: 10.1039/D4CP02533D, Paper

Ryoya Shintaku, Tomoyuki Tamura, Shogo Nogami, Masayuki Karasuyama, Takakazu Hirose
Bayesian optimization allows theoretical investigation of the lithiation process of amorphous SiO anode materials for lithium (Li) ion batteries (LIBs).
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Phys. Chem. Chem. Phys., 2024, 26,27567-27582
DOI: 10.1039/D4CP02806F, Paper

D. Bostan, B. Mandal, D. Babikov
When the tested system is artificially forced to follow the same collision path in indistinguishable and distinguishable treatments, all the differences between the results of the two treatments disappear.
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Phys. Chem. Chem. Phys., 2024, 26,27772-27782
DOI: 10.1039/D4CP03389B, Paper

Open Access

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Angie Mat'usová, Georgina Moody, Peter J. Dowding, Julian Eastoe, Philip J. Camp
Small-angle neutron scattering and molecular dynamics simulations are used to characterise aerosol-OT reverse micelles. Simulations capture spontaneous self-assembly, compare favourably with experiments, and give microscopic information.
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Phys. Chem. Chem. Phys., 2024, 26,27791-27806
DOI: 10.1039/D4CP03544E, Paper

Yuqi Zhou, Kezhong Xu, Yuhan Gao, Ziniu Yu, Fulong Zhu
Two different modes of material removal are defined based on the difference in the mode of atom removal, i.e., mechanical removal and removal associated with interfacial bonding.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03537B, Paper

Ngo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam, Dinh Quy Huong
The introduction of many nitrogen heteroatoms into inhibitor molecules improves corrosion inhibition efficiency.
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03392B, Paper

Yi Huang, Changqing Lin, Yang Xue, Bingyuan Huang, Dan Huang
Former studies have investigated the band structure and optoelectronic properties of Cu3AsS4 and suggested that it is a promising photovoltaic (PV) absorber. However, its power conversion efficiency (PCE) from experiments...
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03989K, Paper

Yuhan Fan, Yongze Cao, Meiling Li, Sai Xu, Yichao Wang, Xizhen Zhang, Jinsu Zhang, B. J. Chen
A series of Tb3+, Pr3+ and Dy3+ monodoped CaTa4O11(CTO) persistent luminescence (PersL) phosphors have been successfully synthesized by molten salt method with KCl flux. The PersL color is green and...
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02296C, Paper

Open Access

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Matteo Palluzzi, Giorgia Mannucci, Akiko Tsurumaki, Matteo Busato, Maria Assunta Navarra, Paola D’Angelo
An anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP04028G, Paper

Open Access

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Lucas Araujo, Marco A. C. Nascimento, Thiago M. Cardozo, Felipe Fantuzzi
SCGVB calculations show that in noble gas hydride ions NgH⁺ (Ng = He–Ar), energy well formation is driven by quantum interference. At equilibrium bond lengths, HeH⁺ and ArH⁺ exhibit covalent Ng⁺–H bonds, while NeH⁺ possesses a dative Ne → H⁺ bond.
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03507K, Paper

Sajjad Hussain, Lina Zhang, Zhengzheng Xie, Jianjun Yang, Qiuye Li
The conversion of the highly selective CO2 reduction reaction (CO2RR) into desired value-added multicarbon compounds, like C2H4, is crucial, but it is mainly constrained by high energy barrier for C-C...
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03087G, Paper

Kamal Kumar, Nora Henriette De Leeuw, Jost Adam, Abhishek Kumar Mishra
Goldene, a one-atom-thick gold sheet, is an emerging graphene-like flat 2-dimensional material. In this study, the geometrical and electronic properties, as well as CO₂ adsorption characteristics, of the pristine,...
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03618B, Paper

Ana Lucia Reviglio, Paula Sofia Cappellari, German Jose Soldano, Marcelo Mario Mariscal, Gabriel Angel Planes
The modification of metallic surfaces with adsorbed atoms of a second metal is presented as an ideal method for producing electrocatalysts. In this work, we examined the role of Au...
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP02231A, Paper

David B. Noirat, Bernhard Frick, Bo Jakobsen, Markus Appel, Kristine Niss
This paper presents dielectric and neutron spectroscopy data on two different glycerol-water mixtures at elevated pressures. Glycerol-water liquid mixtures have a high concentration of hydrogen bonds which usually is expected...
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP02137A, Review Article

Yan Zhang, Yan Wang, Cong Qin, Jianliang Cao
The synthesis and modification of BN based nanomaterials for gas sensors is summarized from theory to application.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03744H, Paper

Meixia Xiao, Shuling Xu, Haiyang Song, Zhifei Sun, Jiaying Bi, Beibei Xiao
First-principles calculations were conducted to explore the effects of Pd, Ti and V doping on the performance of NbS₂ monolayers as electrode materials for alkali ion batteries.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03153A, Paper

Jiake Fan, Lei Yang, Hui Li, Zijian Sun, Mengyun Mei, Weihua Zhu
The chlorine evolution reaction (CER) is a crucial solution for treating chlorine-containing wastewater, a type of wastewater generated during the chemical production process.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03014A, Paper

Yinhua Ma, Dongmei Mu, Meiheng Lv, Nan Wang, Huaxin Liu, Fangjian Shang, Jianyong Liu
Combustion-driven deuterium fluoride/hydrogen fluoride (DF/HF) lasers are a crucial type of chemical lasers.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03292F, Paper

Meng-Xu Jiang, Ágúst Kvaran
Formation, energetics and fragmentations relevant to the methyl radical, with main emphasis on dramatic effects of Coriolis interaction within its excited states.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03789H, Paper

Tianruo Xie, Yuliang Mao
The modelling of double gate MOSFETs of monolayer InAsH₂ is shown in (a). The corresponding transfer characteristics are shown for (b) n-type and (c) p-type, in which various doping concentrations are chosen.
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03487B, Paper

Arseniy A. Otlyotov, Andrey Moshchenkov, Timofey P. Rozov, Anna A. Tuma, Alexander S. Ryzhako, Yury Minenkov
Organic carbonates and their mixtures are frequently used in electrolyte solutions in lithium-ion batteries. Rationalization and tuning of the related Li+ solvation processes are rooted in the proper identification of...
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03988B, Paper

Nadezhda Andreeva, Vitaly V. Chaban
Metalized-film dielectric capacitors provide lump portions of energy on demand. While the capacities of various capacitor designs are comparable in magnitude, their stabilities make a difference. Dielectric breakdowns – micro-discharges...
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03677H, Paper

Francielle C Machado, Mateus M Quintano, Carlos Vital dos Santos Junior, Albano Carneiro Neto, Elfi Kraka, Ricardo Luiz Longo, Renaldo Tenorio Moura Jr.
{This study provides new theoretical insights into the vibrational spectra of Ln(III) complexes, along the lanthanide series by utilizing the LModeAGen protocol and integrating cutting-edge topological ideas. It provides a...
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Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
DOI: 10.1039/D4CP03720K, Paper

Open Access

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Chris Acquah, Sean J. Hoehn, Sarah E. Krul, Steffen Jockusch, Shudan Yang, Sourav Kanti Seth, Eric Lee, Han Xiao, Carlos E. Crespo-Hernández
Heavy-atom-free photosensitizers (HAF-PSs) have emerged as a new class of photosensitizers aiming to broaden their applicability and versatility across various fields of the photodynamic therapy of cancers. The strategy involves...
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03380A, Paper

Zhijie Dai, Zhengbing Xiao, Dahong Zhao, Sunhang Xiao, Yuanchun Huang, Qingsong Dai
Multi-scale study on the electrochemical behavior and corrosion mechanism of 5083 aluminum alloy with different microstructures in a NaCl environment.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP03850A, Paper

Sarah A. Mersch, Clint McCue, Alexandros Aristidou, Erin D. Sheets, Arnold J. Boersma, Ahmed A. Heikal
Fluorescence correlation spectroscopy (FCS) is used for molecular brightness, Förster resonance energy transfer (FRET), protein–protein interactions, diffusion, and size analysis of mEGFP-linker-mScarlet–I constructs in crowded environment.
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Phys. Chem. Chem. Phys., 2024, Advance Article
DOI: 10.1039/D4CP01324G, Paper

Takaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro, Yusuke Shiratori
CeO₂ supported with Ni nanoparticles has emerged as a promising catalyst for enhancing the efficiency of dry reforming of methane (DRM) reaction.
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