Catalysis LettersPub Date : 2025-02-17DOI: 10.1007/s10562-025-04958-1
Waqar Butt, Judith Hernandez Cabello, Jonas Hedlund, Hoda Shafaghat
{"title":"Structure-Modified Zeolites for an Enhanced Production of Bio Jet Fuel Components via Catalytic Pyrolysis of Forestry Residues","authors":"Waqar Butt, Judith Hernandez Cabello, Jonas Hedlund, Hoda Shafaghat","doi":"10.1007/s10562-025-04958-1","DOIUrl":"10.1007/s10562-025-04958-1","url":null,"abstract":"<div><p>Aromatic hydrocarbons are important components of jet fuels mainly due to their effects on lowering the freeze point, enhancing the lubricity, and preventing the fuel leakage in the engines and fueling systems by interacting with their polymer seals. Produced from fossil resources, jet fuel consumption contributes to rising atmospheric CO<sub>2</sub> levels. Therefore, efficient utilization of renewable resources, such as biomass, to produce jet fuel components is an important step toward building a sustainable society. Hence, structure-modified zeolite catalysts that determine a high selective production of aromatic HCs in the range of jet fuel chemicals from biomass via catalytic pyrolysis were synthesized and engineered in a PyroGC-MS/FID system. The structure-modified catalysts of hierarchical HBeta (HRCHY HBeta) and defect-free nano-sized crystals ZSM-5 (ZSM-5-F) were used to selectively deoxygenate the reactive species in biomass pyrolysis vapors leading to a high production of renewable jet fuels (bio jet fuels; BJFs). The morphology of zeolites were designed for an enhanced diffusion of biomass pyrolysis vapors and upgraded products, in and out of the catalyst, to selectively produce monoaromatic HCs. A comprehensive comparison of the experimental and theoretical results obtained from biomass pyrolysis using the commercial catalyst of HBeta and the structure-modified catalysts of hierarchical HBeta and defect-free ZSM-5 was accomplished in in-situ and ex-situ catalytic configurations. Meanwhile, the catalytic performance of the ZSM-5-F catalyst in the conversion of a biomass pyrolysis oil model into jet fuel chemicals was investigated using a fixed bed catalytic reactor.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10562-025-04958-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2025-02-12DOI: 10.1007/s10562-025-04953-6
M. K. Prabhu, J. N. Louwen, E. T. C. Vogt, I. M. N. Groot
{"title":"Catalytic Hydrodesulfurization of Thiophene, Dibenzothiophene and 4,6-Dimethyldibenzothiophene on a CoMoS Catalyst","authors":"M. K. Prabhu, J. N. Louwen, E. T. C. Vogt, I. M. N. Groot","doi":"10.1007/s10562-025-04953-6","DOIUrl":"10.1007/s10562-025-04953-6","url":null,"abstract":"<div><p>Previous studies have employed density functional theory (DFT) modeling to investigate hydrodesulfurization (HDS) pathways for heavy aromatic sulfides, typically focusing on hydrogenation to assist in C-S bond cleavage on both pristine and promoted MoS₂ catalysts. These investigations, which primarily examine the reduced Mo- and sulfur-terminated edges of MoS₂ slabs, generally categorize the reaction pathways into two types: direct desulfurization (DDS) and hydrogenation-desulfurization (HYD). Traditionally, these models assume that C-S bond cleavage occurs through interactions with edge sulfur atoms, with less attention given to the role of promoter metals like Co. However, our recent work indicates that Co atoms on the S-edges of MoS₂ slabs may play a crucial role in activating and dissociating C-S bonds, particularly through an α-carbon transfer. This process has been identified as key in the desulfurization of small thiols like methanethiol, prompting further investigation into its relevance for aromatic thiols such as thiophene, dibenzothiophene (DBT), and 4,6-dimethyldibenzothiophene (DMDBT). In the DFT calculations presented in this article, we demonstrate that the activation barrier for C-S bond cleavage to Co remains consistent at 1.0-1.1 eV/atom for the unsubstituted aromatic sulfides with a higher 1.67 eV for DMDBT. This oxidative addition mechanism of Co is strongly favored by the presence of dissociated hydrogen on adjacent sites and the aromatic nature of the molecule being desulfurized, while self-desulfurization through this pathway is found to be unfavorable. Our findings provide new insights into the chemistry of promoter atoms in the HDS of heavy aromatic sulfides.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10562-025-04953-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2025-02-12DOI: 10.1007/s10562-025-04942-9
Subhasis Pati, Ashok Jangam
{"title":"Green Synthesis of Ag/SiO2 Catalyst for its Application in CO-Oxidation","authors":"Subhasis Pati, Ashok Jangam","doi":"10.1007/s10562-025-04942-9","DOIUrl":"10.1007/s10562-025-04942-9","url":null,"abstract":"<div><p>Silver nanoparticles are highly active for low-temperature CO oxidation reactions. Herein, we report the synthesis of Ag nanoparticles dispersed over mesoporous SiO<sub>2</sub> via a green approach. The Ag nanoparticles were dispersed over mesoporous silica using bay leaf extract to prepare a 2% Ag/SiO<sub>2</sub> (G) catalyst. The formation of the catalyst was confirmed by UV-Vis spectroscopy, transmission electron microscopy and X-ray diffraction analysis. The activity of the 2% Ag/SiO<sub>2</sub> (G) catalyst was tested for CO oxidation reaction in a packed bed reactor. The catalyst showed excellent activity for low-temperature CO oxidation, and 100% conversion was achieved at 125 <sup>o</sup>C. The higher conversion and stable activity for 100 h is ascribed to the strong metal support interaction, homogenous dispersion of nano-particles and formation of easily reducible metal oxides. The strong metal support interaction is confirmed by temperature programmed reduction analysis.</p></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10562-025-04942-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2025-02-12DOI: 10.1007/s10562-025-04947-4
Yuanlin Chen, Lingli Wang, Bing Liu
{"title":"High Activity and Selectivity CeO2 Nanorod Catalysts for Azoxybenzene Synthesis from Transfer Hydrogenation of Nitrobenzene","authors":"Yuanlin Chen, Lingli Wang, Bing Liu","doi":"10.1007/s10562-025-04947-4","DOIUrl":"10.1007/s10562-025-04947-4","url":null,"abstract":"<div><p>Azoxybenzene is an essential substance for the chemical industry. The catalytic reduction of nitroarenes from hydrogenation transfer is a mild, green and environment-friendly reaction process. Here, we synthesize nanorod CeO<sub>2</sub> catalysts, which present a stable 28% nitrobenzene conversion and 90% azoxybenzene selectivity without additives during the 22 h reaction time at 140 <sup>o</sup>C and 5wt.% Nitrobenzene/ethanol fluid solution in a fixed bed reactor. In contract, nanoparticle CeO<sub>2</sub> only present about 2% nitrobenzene conversion at the same condition. Oxygen vacancies generated in CeO<sub>2</sub> (110) are critical for the adsorption and activation of nitrobenzene and ethanol, lead to a lower reaction energy barrier of r-CeO<sub>2</sub>.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388697","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2025-02-12DOI: 10.1007/s10562-025-04949-2
Anna V. Vasilieva, Alexander N. Kalenchuk, Teng He, Leonid M. Kustov
{"title":"Influence of Steric Factors on the Processes of Hydrogenation of 1-Methylnaphthalene and Dehydrogenation of 1-Methyldecalin for Hydrogen Storage","authors":"Anna V. Vasilieva, Alexander N. Kalenchuk, Teng He, Leonid M. Kustov","doi":"10.1007/s10562-025-04949-2","DOIUrl":"10.1007/s10562-025-04949-2","url":null,"abstract":"<div><p>The conditions for producing 1-methyldecalin with different ratio of <i>cis</i>- and <i>trans</i>-isomers during hydrogenation of 1-methylnaphthalene on a 3%Pt/C catalyst have been studied. A comparison of the dehydrogenation parameters of the obtained 1-methyldecaline samples in a flow-type unit depending on the contact time of the substrate with the 1%Pt/C catalyst has been carried out. On the basis of experimental data, the formal values of the equilibrium constants of the elementary acts of the dehydrogenation reaction were estimated using the computer program of mathematical modeling of complex reaction kinetics KINET 0.8. The obtained results indicate a significant influence on the efficiency of the dehydrogenation reaction not only of the type of ring isomerism (<i>cis</i>- and <i>trans</i>-) in the condensed bicyclic system, but also of the direction of the methyl substituent in one of the six-membered cycles (<i>syn</i>- or <i>anti</i>-).</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2025-02-12DOI: 10.1007/s10562-025-04939-4
Shiwei Xu, Song Zhang, Haiguang Zhao, Bing Liu, Yuanming Zhang
{"title":"Electrostatic Attraction-Driven Interaction between TiO2 and Colloidal Carbon Quantum Dots for Enhanced Visible Light Photocatalytic Degradation of Tetracycline and Antibacterial Activity Analysis","authors":"Shiwei Xu, Song Zhang, Haiguang Zhao, Bing Liu, Yuanming Zhang","doi":"10.1007/s10562-025-04939-4","DOIUrl":"10.1007/s10562-025-04939-4","url":null,"abstract":"<div><p>Developing simple, durable, and efficient photocatalysts is crucial for achieving environmentally friendly treatment of organic pollutants in water. In this study, nanoscale titanium dioxide (TiO<sub>2</sub>) with a size of approximately 5 nm was synthesized using the sol-gel method, and carbon quantum dots (CQDs) with a size of around 3–5 nm were prepared via a vacuum heating process. The preparation conditions could be controlled to render the TiO<sub>2</sub> surface positively charged and the CQDs surface negatively charged. The combination of TiO<sub>2</sub> with CQDs can form a heterojunction, thereby improving light absorption and the separation efficiency of photogenerated carriers. This enables effective light harvesting and carrier transfer, enhancing the photocatalytic performance. The ζ-potentiometer and electron spin resonance (ESR) measurements confirmed the successful fabrication of high-performance TiO<sub>2</sub>/CQDs composites through electrostatic attraction, forming an interfacial high-speed channel for the transfer of photogenerated carriers. The results demonstrated that the degradation kinetics rate of TiO<sub>2</sub>/CQDs composites reached 0.1345 min<sup>− 1</sup> and degraded 98% of tetracycline hydrochloride within 30 min, which is 6.0 and 4.9 times higher than individual TiO<sub>2</sub> and CQDs, respectively. Based on analytical data and experimental results, the photocatalytic mechanism was elucidated, and intermediates along with reactive species were identified to propose possible degradation pathways. Additionally, antimicrobial testing confirmed the nontoxicity of the constructed catalysts and the complete degradation of the pollutants.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143388701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2025-02-04DOI: 10.1007/s10562-024-04913-6
Múnera-Jaramillo Jessica, Tapia-P. Juan, Gallego Jaime, Santamaría Alexander
{"title":"Effect of Structural Defects Induced in LaFeO3 and LaMnO3 Catalysts towards Total Oxidation of 2-Propanol","authors":"Múnera-Jaramillo Jessica, Tapia-P. Juan, Gallego Jaime, Santamaría Alexander","doi":"10.1007/s10562-024-04913-6","DOIUrl":"10.1007/s10562-024-04913-6","url":null,"abstract":"<div><p>A crucial characteristic of perovskite-like oxides is oxygen mobility, which can be enhanced by inducing structural defects through stoichiometry variations during synthesis, thereby boosting the catalytic activity. This study evaluated the effect of structural modifications of LaFeO<sub>3</sub> (LF) and LaMnO<sub>3</sub> (LM) perovskites series on the total oxidation of 2-propanol as a VOC model, a well-known organic solvent. These modifications were performed during synthesis by partially removing the B-site cation or by structural doping in the B-site with another cation (Mn for the LF series and Pd for the LM series). Structural characterization was carried out by XRD and Raman spectroscopy, while the bulk and surface chemical composition were assessed by ICP and XPS, respectively. On the other hand, catalytic activity was performed using a reactivity test with the 2-propanol molecule. The CO-TPR and O<sub>2</sub>-TPD measurements were used to characterize the reducibility of the active phase, and the type of oxygen species present in the sample. The catalytic activity results indicated that the modified perovskites showed a difference of 118 °C and 109 °C in the T<sub>95</sub> parameter (Temperature at which the conversion of 2-propanol was 95%) relative to pure LF and LM perovskites, respectively. It was also observed that the inclusion of cationic species with high oxidation states enhances the catalytic properties of the materials not only for the doped perovskites but also for the impregnated ones used for comparison purposes. This research demonstrated that stoichiometric variations in modified perovskite-like catalysts significantly improve the catalytic capacity by forming structural defects and modifying redox properties.Kindly check and confirm whether the corresponding author is correctly identified.I confirm that the corresponding author is well identified</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10562-024-04913-6.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143107939","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2025-02-04DOI: 10.1007/s10562-025-04944-7
Chang Liu, Yanlei Liu, Hongmei Sun, Nan Yu, Guohua Ni
{"title":"Effect of bias in Argon Plasma on Electronic Structure of Electrocatalyst Pt/CNT for Hydrogen Evolution Reaction","authors":"Chang Liu, Yanlei Liu, Hongmei Sun, Nan Yu, Guohua Ni","doi":"10.1007/s10562-025-04944-7","DOIUrl":"10.1007/s10562-025-04944-7","url":null,"abstract":"<div><p>Electronic structure engineering provides an effective route to enhance the mass activity and stability of Pt-based catalysts. In this paper, platinum nanoparticles supported on carbon nanotubes (Pt/CNTs) are prepared by treating the H<sub>2</sub>PtCl<sub>6</sub>/CNT precursor with argon plasma at different bias. Extensive structural characterization indicates that, compared with positive and zero bias of the substrate, negative bias causes the most defects in CNTs (I<sub>D</sub>/I<sub>G</sub> = 1.11), results in the lowest valence state of Pt, and achieves the highest Pt loading (4.9 wt%). Meanwhile, the synthesized Pt/CNTs at negative bias (Pt/CNT-V<sub>−</sub>) demonstrate significant catalytic activity and exceptional stability in the hydrogen evolution reaction (HER). The Pt/CNT-V<sub>−</sub> catalyst exhibits an overpotential of 45 mV at a current density of 10 mA cm<sup>− 2</sup> and a mass activity of 3.28 A mg<sup>− 1</sup> for the HER in 0.5 M H<sub>2</sub>SO<sub>4</sub>, surpassing the performance of commercial JM-Pt/C. The overpotential of the Pt/CNT-V<sub>−</sub> catalyst only negatively shifts by 3 mV after 3000 cycles, compared to the 9 mV shift observed for JM-Pt/C. This simple method provides a new strategy for tuning the electronic properties of metals on carbon carriers.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143107938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2025-01-31DOI: 10.1007/s10562-025-04950-9
Nasim Mia, Yulin Hu
{"title":"Enhancing Solar Energy-Driven Photocatalytic Water Splitting Reaction Over Znln2S4 by N Doping","authors":"Nasim Mia, Yulin Hu","doi":"10.1007/s10562-025-04950-9","DOIUrl":"10.1007/s10562-025-04950-9","url":null,"abstract":"<div><p>The solar energy-driven photocatalytic H<sub>2</sub> production from water plays a critical role in achieving decarbonization. One of the key factors determining the water splitting efficiency is the selection of highly effective and stable photocatalysts. Recently, ZnIn<sub>2</sub>S<sub>4</sub> (ZIS) based photocatalysts have attracted a great deal of attention due to smaller bandgaps, great light harvesting ability, less toxicity, and ease of fabrication. Therefore, in this study, pristine ZIS and N-doped ZIS (N-ZIS) photocatalysts were synthesized, followed by the investigation of the water splitting reaction under different reaction conditions (e.g., photocatalyst concentration and type and dosage of sacrificial agent). Afterward, the stability of the photocatalyst and sacrificial agent was explored. The results showed that N doping enhanced the evolution of total gases via water splitting reaction. The maximum amount of total gases of 17,559 µmol/g<sub>catalyst</sub> was produced at 5mg<sub>N − ZIS</sub>/35ml<sub>reaction medium</sub>, methanol as the sacrificial agent, 15 vol% methanol addition for 2 h reaction time. In the stability study of N-ZIS and methanol, a decrease of 6.67% and 29.03% was observed at 3rd cycle, respectively. Overall, the present work provides new insights and knowledge into photocatalytic water splitting over N doping technique for ZIS-based photocatalysts.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143109943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Catalysis LettersPub Date : 2025-01-31DOI: 10.1007/s10562-025-04941-w
Asad Mahmood
{"title":"Unveiling Water Adsorption Dynamics on N and Br-Modified Anatase TiO₂ (101) Surfaces: A DFT Study","authors":"Asad Mahmood","doi":"10.1007/s10562-025-04941-w","DOIUrl":"10.1007/s10562-025-04941-w","url":null,"abstract":"<div><p>Understanding water adsorption on catalyst surfaces through DFT studies is essential for uncovering interaction mechanisms and enhancing surface reactivity. Defect modulation in oxide-based semiconductors like TiO₂ is pivotal for applications in catalysis, geophysics, and biochemistry. This study uses periodic DFT calculations to investigate water adsorption on Br- and N-doped TiO₂ (101) surfaces. The results indicate that Br and N doping enhances surface reactivity, yielding higher adsorption energy of -0.873 eV for a single water molecule compared to -0.654 eV for undoped TiO₂. An increase in the number of water molecules leads to cluster formation on the modified surface, demonstrating improved adsorption capability. Moreover, Br and N dopants facilitate water dissociation, suggesting an elevated radical’s production. This study is significant as it deepens our understanding of the surface behavior of doped oxide materials, i.e., TiO<sub>2</sub>, paving the way for enhanced insights into their catalytic properties and potential applications in heterogeneous catalysis.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"155 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143109945","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}