Article
Chemistry, Physical
David L. Molina, Maki Inagaki, Emiko Kazuma, Yousoo Kim, Michael Trenary
Summary: Reflection absorption infrared spectroscopy and temperature-programmed desorption experiments were carried out to investigate the properties of Pt/Cu(111) surfaces. Pt coverage on Cu(111) was varied from multilayer to 0.23 monolayer. As the Pt coverage decreased, isolated Pt atoms and Pt islands were observed, indicating the presence of Pt atoms embedded in the Cu(111) surface. Low coverages of Pt at different temperatures formed single atom alloys (SAAs) with surface Pt only present as isolated atoms replacing Cu atoms in the topmost atomic layer. Adsorption of CO on the Pt atoms of the SAAs led to red-shifted C-O stretch peaks compared to CO on Pt(111), indicating how nearby Cu atoms alter the Pt-CO bonding.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Yasukazu Kobayashi, Shohei Tada, Masaru Kondo, Kakeru Fujiwara, Hiroshi Mizoguchi
Summary: Intermetallic YIr2 nanoparticles with a high surface area were prepared and found to possess high catalytic activity for the hydrogenation of cyclohexanone to cyclohexanol. This unique activity can be attributed to the charge transfer from Y to Ir, as supported by density functional theory calculations.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Kalim A. Sheikh, Thomas A. Zevaco, Jelena Jelic, Felix Studt, Michael Bender
Summary: Here we present a cobalt catalysed one-pot synthesis of the dimethylacetal of acetaldehyde from synthesis gas and methanol. The resulting product can be used as a fuel additive directly or after transacetalisation with long-chain alcohols. The synthesis is achieved at moderate temperatures with high selectivities and CO-conversions. Variation of the promotor metal and support material in the catalyst reveals their significant impact on catalyst activity and structure. Additionally, temperature and pressure variations provide insight into the ongoing processes.
Article
Chemistry, Physical
Kousuke Nakanishi, Sakae Araki, Kousuke Nomoto, Yuichi Onoue, Ryosuke Yagi, Hiroyuki Asakura, Atsuhiro Tanaka, Tsunehiro Tanaka, Hiroshi Kominami
Summary: Our previous study found that ring hydrogenation of benzoic acid on a titanium(iv) oxide (TiO2) photocatalyst requires a rhodium (Rh) cocatalyst. In this study, we investigated ring hydrogenation without Rh by using ruthenium (Ru) and palladium (Pd) as cocatalysts on TiO2. The bimetallic system of Ru-Pd/TiO2 successfully produced cyclohexanecarboxylic acid as the hydrogenation product, suggesting its potential as a substitute for Rh in the reaction. The study further analyzed the state and distribution of Ru and Pd on TiO2 particles and discussed their roles based on characterization and activity tests.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jeremy Audevard, Javier Navarro-Ruiz, Vincent Bernardin, Regis Philippe, Anna Corrias, Yann Tison, Alain Favre-Reguillon, Iker Del Rosal, Iann C. Gerber, Philippe Serp
Summary: Achieving high selectivity, conversion, and rate in the industrially important selective hydrogenation of a,b-unsaturated aldehydes is challenging. Previous approaches have sacrificed activity for selectivity towards unsaturated alcohol or saturated aldehyde. However, this study demonstrates that combining Ni nanoparticles (NiNP) and Ru single atoms (RuSA) on CNTs allows for improved hydrocinnamaldehyde selectivity without compromising activity. The resulting catalyst shows 94% selectivity at 99% conversion and has good stability in continuous flow conditions. Insights into the cooperative catalysis mechanism between NiNP and RuSA were obtained through density functional theory calculations.
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Physical
Chun-Shang Wong, Chen S. Wang, Josh A. Whaley, Joshua D. Sugar, Robert D. Kolasinski, Konrad Thurmer
Summary: Experimental investigation revealed that passivation of polycrystalline nickel surfaces against hydrogen uptake by oxygen could be approximated by a simple site-blocking model. The findings were consistent with predictions of how the oxygen and hydrogen surface coverage varied in response to oxygen exposure.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Yanlin Yu, Wenxian Huang, Zhiming Liu, Zuofu Hu, Ligen Wang
Summary: This study utilized ab initio calculations to investigate the surface segregation phenomena of Cu3M(1 1 1) alloy systems with chemisorbed CO. The results showed that CO adsorption can significantly alter the segregation tendency of the Cu3M(1 1 1) surface. Additionally, the strength of surface-adsorbate binding directly affects the surface segregation tendency in a reactive environment.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Walid Dachraoui, Maryna I. Bodnarchuk, Rolf Erni
Summary: In this study, the atomic mechanisms governing the formation of bimetallic Pt-Pd nanoparticles were tracked using in situ liquid cell scanning transmission electron microscopy. The formation process was found to be divided into three stages, ultimately leading to the formation of crystalline bimetallic alloys. Different coalescence processes resulted in nanoparticles with distinct shapes and defects.
Article
Chemistry, Analytical
M. D. Obradovic, U. C. . Lacnjevac, V. V. Radmilovic, A. Gavrilovic-Wohlmuther, J. Kovac, J. R. Rogan, V. R. Radmilovic, S. Lj. Gojkovic
Summary: Two types of Cu-modified Pd catalysts, Cu@Pd/C and Pd-Cu/C, were prepared and studied for the ethanol oxidation reaction (EOR) in alkaline solution. The activity of the catalysts was enhanced by the intimate contact of Pd with Cu atoms, and the optimal atomic Pd:Cu ratio was found to be between 2:1 and 4:1. The Cu@Pd/C catalyst showed the highest activity under potentiodynamic conditions, while Pd-Cu/C was superior during the potentiostatic test. All bimetallic catalysts outperformed Pd/C in terms of mass activity. Pt/C exhibited higher EOR activity compared to Pd-based catalysts at low potentials, but with a significant decline over a 30-min potentiostatic stability test.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
William R. Lake, Jinhui Meng, Jahan M. Dawlaty, Tianquan Lian, Sharon Hammes-Schiffer
Summary: Interfacial electric fields have a crucial role in electrocatalysis, and the impact of electrode potential on the vibrational probe frequency can be influenced by the molecular structure and the orientation of the probe.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Mindika Tilan Nayakasinghe, Rodrigo Ponce Perez, Bo Chen, Noboru Takeuchi, Francisco Zaera
Summary: The adsorption, thermal chemistry, and catalytic hydrogenation of acrolein on copper model surfaces were studied using surface-science techniques, quantum mechanics calculations, and catalytic kinetic measurements. The adsorption process involved the carbonyl oxygen atom and the C=C bond, and thermal activation resulted in the production of ketene and propene. Hydrogenation was not possible under vacuum, but multiple hydrogenation products were detected after surface pre-dosing with atomic hydrogen. Catalytic hydrogenation under atmospheric pressures was slow.
JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Applied
Nicoleta G. Apostol, Marius A. Husanu, Daniel Lizzit, Ioana A. Hristea, Cristina F. Chirila, Lucian Trupina, Cristian M. Teodorescu
Summary: The experiment investigates carbon monoxide adsorption and desorption on gold deposited on ferroelectric lead zirco-titanate, revealing the negative charge state of gold and the formation of gold nanoparticles. The neutral carbon adsorption is closely related to the polarization of the ferroelectric film, while carbon in molecular form is related to its bonding on metal nanoparticles. Desorbed carbon at higher temperature uptakes oxygen from the substrate.
Article
Electrochemistry
Venkata Sai Sriram Mosali, Linbo Li, Graeme Puxty, Michael D. Horne, Alan M. Bond, Jie Zhang
Summary: In this study, ultrathin Pd nanosheets with a (111) exposed facet were synthesized for CO evolution in a CO2 saturated KHCO3 solution. Cu was introduced into the Pd nanosheets to form CuxPdy alloy nanosheets with (111) exposed planes, which showed competitive CO evolution compared with pure Pd nanosheets. The composition of the CuxPdy alloy played a significant role in determining the nanosheet structure and the product selectivity.
Article
Chemistry, Physical
Zihao Wang, Hector Noe Fernandez-Escamilla, Jonathan Guerrero-Sanchez, Noboru Takeuchi, Francisco Zaera
Summary: The adsorption and chemical reactivity of 1-(1-naphthyl)ethylamine (1-NEA) on a Pt surface were studied using catalytic measurements, surface-science experiments, and quantum mechanics calculations. It was found that 1-NEA can undergo H-D exchange with D-2 in solution when promoted by Pt catalysts. This study provides insights into the mechanism by which 1-NEA imparts enantioselectivity to Pt hydrogenation catalysts.
Article
Multidisciplinary Sciences
Jan Hulva, Matthias Meier, Roland Bliem, Zdenek Jakub, Florian Kraushofer, Michael Schmid, Ulrike Diebold, Cesare Franchini, Gareth S. Parkinson
Summary: The study reveals that the adsorption strength of CO on single metal sites differs from that on metal surfaces and supported clusters, as charge transfer affects the d-states of the metal atom and the metal-CO bond strength. CO-induced structural distortions reduce adsorption energies, with the extent of relaxations depending on local geometry.
Article
Nanoscience & Nanotechnology
Nilanjon Naskar, Weina Liu, Haoyuan Qi, Anne Stumper, Stephan Fischer, Thomas Diemant, R. Jurgen Behm, Ute Kaiser, Sven Rau, Tanja Weil, Sabyasachi Chakrabortty
Summary: Near-infrared (NIR) light-activated photosensitization is a promising therapeutic method for deep tissue penetration in photodynamic therapy. This study proposes a new approach using plasma protein serum albumin (HSA) and NIR two-photon excitable carbon nanodots (Cdots) to enhance singlet oxygen formation within the mitochondria of cancer cells. The combination of HSA-Ru-Cdots offers several attractive features for subcellular targeting, and the destruction of mitochondrial structures in cancer cells is observed. This research has the potential to become a new strategy in phototherapy.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
James H. Carter, Ali M. Abdel-Mageed, Dan Zhou, David J. Morgan, Xi Liu, Joachim Bansmann, Shilong Chen, R. Jurgen Behm, Graham J. Hutchings
Summary: Supported gold nanoparticles are widely studied catalysts known for their high activity in the low temperature water-gas shift reaction. However, their practical application has been limited due to poor thermal stability. This study demonstrates that the deactivation process of the catalysts can be reversed by an oxidative treatment, restoring their catalytic activity.
Article
Biochemical Research Methods
Beatriz Fresco-Cala, Angela Lopez-Lorente, Alex D. Batista, Mehmet Dinc, Joachim Bansmann, R. Juergen Behm, Soledad Cardenas, Boris Mizaikoff
Summary: The development of synthetic particles that mimic real viruses is essential for the advancement of molecularly imprinted polymer-based sorbent materials. In this study, gold nanoparticles were synthesized and modified to serve as surrogates for adenovirus type 5. The successful attachment of the most abundant protein of the virus, hexon protein, to the surface of the nanoparticles was achieved through both non-covalent and covalent methods. This research demonstrates the importance of developing synthetic particles that closely resemble viruses for the development of advanced sorbent materials.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Michael Usselmann, Joachim Bansmann, Alexander J. C. Kuehne
Summary: Polyacrylonitrile (PAN) is commonly used as the precursor for carbon fibers and carbon materials. These carbon materials have high mechanical performance, excellent electrical conductivity and high surface area, making them suitable for various applications. However, the processing of PAN is limited to fibers, films, and non-wovens, which restricts its design freedom. In this study, a PAN-copolymer with intrinsic plasticizer is developed to enable melt extrusion-based additive manufacturing (EAM) and mold-free rapid prototyping.
ADVANCED MATERIALS
(2023)
Article
Electrochemistry
Florian Klein, Claudia Pfeifer, Joachim Bansmann, Zenonas Jusys, R. Juergen Behm, Margret Wohlfahrt-Mehrens, Mika Linden, Peter Axmann
Summary: The electrochemical activation of Li2MnO3 domains in Li- and Mn-rich layered oxides (LRLO) is highly important, and can be tuned by surface modification of the active materials to improve their cycling performance. In this study, citric acid was employed as a combined organic acid, reducing agent, and carbon precursor to enhance the electrochemical discharge capacities of the post-treated materials with successful creation of an oxygen deficient near-surface region covered by carbon-containing deposits.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Ali M. Abdel-Mageed, Bunyarat Rungtaweevoranit, Sarawoot Impeng, Joachim Bansmann, Jabor Rabeah, Shilong Chen, Thomas Haering, Supawadee Namuangrak, Kajornsak Faungnawakij, Angelika Brueckner, R. Juergen Behm
Summary: Elucidating the reaction mechanism of CO oxidation using a molecularly defined copper single-atom catalyst supported by UiO-66 metal-organic framework (Cu/UiO-66) was achieved through a combination of in situ/operando spectroscopies, kinetic measurements, and density-functional-theory-based calculations. The study identified the active site, reaction intermediates, and transition states of the dominant reaction cycle, as well as changes in oxidation/spin state during the reaction. The reaction involves the continuous dissociation of adsorbed O-2, leading to the formation of an O atom connecting the Cu center with a neighboring Zr4+ ion as the rate-limiting step.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Hanna Braun, Dariusz Mitoraj, Joanna Kuncewicz, Andreas Hellmann, Mohamed M. Elnagar, Joachim Bansmann, Christine Kranz, Timo Jacob, Wojciech Macyk, Radim Beranek
Summary: Polymeric carbon nitrides (PCN) are sustainable, tunable, non-toxic, and chemically stable materials that show great potential as photocatalysts for light-driven hydrogen peroxide production. However, most studies have used PCN powder suspensions and sacrificial electron donors. In this study, we report the first multicomponent hybrid photocathode based on PCN that can selectively reduce dioxygen to H2O2 under visible light irradiation. Our study demonstrates the intrinsic photocatalytic activity of PCN in H2O2 production and opens up possibilities for the development of more efficient PCN-based photocathodes.
APPLIED CATALYSIS A-GENERAL
(2023)
Article
Electrochemistry
Zenonas Jusys, R. Juergen Behm
Summary: Reversible Mg deposition/stripping and O-2 reduction/evolution reactions on a Pt film electrode immersed in neat and O-2-saturated 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide (BMP-TFSI) electrolytes were studied using online differential electrochemical mass spectrometry (DEMS) and scanning electron microscopy/energy dispersed X-ray spectroscopy. The presence of Mg(TFSI)(2), Mg(BH4)(2), and the crown ether 18-c-6 as additives was also investigated. The results reveal a complex network of parallel reactions, including borohydride electro-oxidation, Mg deposition/stripping, and oxygen reduction/evolution, as well as electrolyte decomposition. These findings provide insights into the reactions occurring under these conditions and have implications for Mg-air battery applications.
Article
Electrochemistry
Katrin Forster-Tonigold, Florian Buchner, Axel Gross, R. Juergen Behm
Summary: By utilizing surface chemistry experiments and DFT calculations, this study investigates the initial stages of SEI formation in Na ion or Na metal batteries. The results reveal the interactions and reactions between a Na surface and the ionic liquid, leading to the formation of larger TFSI-based fragments and atomic adsorbates at the Na surface.
BATTERIES & SUPERCAPS
(2023)
Article
Electrochemistry
K. Forster-Tonigold, F. Buchner, J. Bansmann, R. J. Behm, A. Gross
Summary: By employing density functional theory calculations and X-ray photoelectron spectroscopy, the study identified products of the reaction between the ionic liquid BMP-TFSI and lithium to model the initial chemical processes in battery interphases. Lithium cyanide or cyanamide was found to be a possible stable product in the Li-poor regime, while LLN was stable in the Li-rich regime.
BATTERIES & SUPERCAPS
(2022)
Article
Materials Science, Multidisciplinary
Andreas Hoffmann, Matthias Uhl, Maximilian Ceblin, Felix Rohrbach, Joachim Bansmann, Marcel Mallah, Holger Heuermann, Timo Jacob, Alexander J. C. Kuehne
Summary: In this study, carbonization of polyacrylonitrile nanofiber nonwovens using an atmospheric pressure plasma jet was explored. The resulting carbon nanofiber nonwovens showed high conductivity and surface roughness, making them suitable for supercapacitor electrode applications with good capacitance performance.
C-JOURNAL OF CARBON RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
A. Lennart Schleper, Sabina Hillebrandt, Christoph Bannwarth, Andreas Mischok, Seonil Kwon, Florian Buchner, Francisco Tenopala-Carmona, R. Jurgen Behm, Felix D. Goll, Philipp J. Welscher, Michael Usselmann, Ulrich Ziener, Malte C. Gather, Alexander J. C. Kuehne
Summary: Exciplexes formed by BTP isomers and TCTA were found to exhibit thermally activated delayed fluorescence (TADF). The nitrogen position in the pyridine of the BTP molecule was found to influence the optical and electronic properties of the exciplex. The molecular arrangement of the complex was studied using various techniques, and OLEDs with moderate external quantum efficiencies were fabricated.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Electrochemistry
Ananyo Roy, Vinayan Bhagavathi Parambath, Thomas Diemant, Gregor Neusser, Christine Kranz, R. Juergen Behm, Zhenyou Li, Zhirong Zhao-Karger, Maximilian Fichtner
Summary: In this study, the interaction between the magnesium (Mg) metal anode and chloride (Cl)-free electrolyte was investigated. The results showed the formation of a solid interphase layer, which played a crucial role in the reversible stripping and plating of Mg in a full-cell configuration. This study provides fundamental insights into the interfacial phenomena between Mg anode and Cl-free electrolyte.
BATTERIES & SUPERCAPS
(2022)
Article
Chemistry, Physical
Erhao Gao, Wenjing Feng, Qi Jin, Li Han, Yi He
Summary: The influence of K-doping on the reactive oxygen species and elementary reactions of HCHO catalytic oxidation was investigated using density functional theory (DFT). The introduction of K-doping changed the electronic structures of Ce and O, facilitating the adsorption and activation of HCHO and O2 molecules, enhancing lattice oxygen mobility, and reducing the energy barrier for HCHO oxidation. K-doping also promoted the formation of hydroxyl groups, facilitating HCHO adsorption and oxidation.
Article
Chemistry, Physical
Hao Fu, Zhangliang Xu
Summary: In this study, the adsorption mechanisms and detection performance of formaldehyde, ammonia, and sulfur dioxide on undoped and metal-doped ZnO surfaces were investigated using density functional theory. The results showed that formaldehyde and ammonia were physically adsorbed on the undoped ZnO surface, while sulfur dioxide was weakly chemisorbed. The adsorption energy was enhanced when ZnO was doped with metals. These findings provide theoretical guidance for the application of ZnO substrate materials in gas sensitivity research.
Article
Chemistry, Physical
Atsushi Nomura, Tohru Kurosawa, Migaku Oda, Satoshi Demura, Shogo Kuwahara, Sora Kobayashi, Hideaki Sakata
Summary: The study investigates the tunneling spectra of 1T-TiSe2 in the CDW state and the dip structure below the Fermi level, aiming to determine whether this dip is a CDW gap. The answer to this question is crucial for understanding the driving mechanism of CDW.
Article
Chemistry, Physical
A. S. Petrov, D. I. Rogilo, A. I. Vergules, V. G. Mansurov, D. V. Sheglov, A. V. Latyshev
Summary: This study investigates Si mass transport and morphological transformations on the Si(111) surface during (root 3 x root 3)-Sn reconstruction formation and Si homoepitaxy. The research shows that the formation of different Sn phases at different temperatures affects the Si island nucleation and monatomic step shift, which in turn impact the morphology of the Sn/Si(111) interface. Electromigration-induced drift of disordered Sn domains leads to enhanced noncompensated Si mass transport and surface roughening.
Article
Chemistry, Physical
D. V. Gruznev, L. V. Bondarenko, A. Y. Tupchaya, A. A. Yakovlev, A. N. Mihalyuk, A. V. Zotov, A. A. Saranin
Summary: Deposition of thallium (Tl) onto the Au/Si(111)5 x 2 reconstruction followed by annealing results in the formation of a surface structure with 4 x 2 periodicity. The immiscibility of Au and Tl leads to the migration of Tl atoms over the Si chains. Thallium donates electrons to the surface, converting the metallic surface into an insulating state and altering the inter-chain distance within the array of Au atomic wires.
Article
Chemistry, Physical
Simone Giusepponi, Francesco Buonocore, Barbara Ferrucci, Massimo Celino
Summary: Using ab-initio calculations, the interaction between lead adatom and both clean and doped iron (100) surfaces was investigated. It was found that the lead adatom prefers to adsorb in the hollow site, which is more stable compared to the top and bridge sites, and in this position, it is energetically favorable over the iron adatom. Moreover, lead adsorbed in the hollow site of the iron (100) surface doped with chromium was found to create a more stable system compared to nickel-doped surfaces with an iron adatom in the same position. The study also explored inter-layer distances, bonding mechanisms, magnetic behaviors, and charge density differences. The results provide insights into the role of doping in the interaction between lead adatom and iron surface, and have implications for the analysis of corrosion processes caused by liquid lead.
Article
Chemistry, Physical
Shuo Zhang, Jin-Ho Choi
Summary: The recent synthesis of two-dimensional layered WSi2N4 has attracted attention due to its potential applications. This study investigates the catalytic performance of WSi2N4 monolayers with nitrogen vacancies in the hydrogen evolution reaction using first-principles calculations. The results show that the defective WSi2N4 monolayers exhibit remarkably high catalytic activity comparable to platinum catalysts. Electronic structure calculations also reveal the emergence of spin-polarized states due to the introduction of nitrogen vacancies.
Article
Chemistry, Physical
Xiaoyan Yu, Xin Cao, Wei Kang, Shanhua Chen, Ao Jiang, Yuhao Luo, Wenwei Deng
Summary: First-principles calculations were used to investigate the electronic properties of a TiO2 heterostructure modified with Bi2Te3 co-catalyst. The study revealed that the Bi2Te3/TiO2 interface introduced optimal band offsets, effectively suppressing electron-hole recombination and enhancing the utilization efficiency of photo-generated carriers. Additionally, the Bi2Te3 co-catalyst introduced extra catalytic active sites, further boosting the photo-catalytic hydrogen evolution efficiency.
Article
Chemistry, Physical
Filippo Longo, Emanuel Billeter, Selim Kazaz, Alessia Cesarini, Marin Nikolic, Aarati Chacko, Patrik Schmutz, Zbynek Novotny, Andreas Borgschulte
Summary: Alkaline water electrolysis is a simple and efficient method for renewable hydrogen production, utilizing cheap and abundant transition metals. The catalytic properties of Ni materials are enhanced by the formation of oxidized compounds on the surface. The high electrocatalytic activity of Ni (oxy)-hydroxides is directly related to water intercalation in the passivation layer, supporting the hypothesis of a water mediated OH- diffusion mechanism. The self-organization of the surface structure during passivation layer formation enables high electrode performance.
Article
Chemistry, Physical
Mohan Kumar Kuntumalla, Miriam Fischer, Alon Hoffman
Summary: By investigating the bonding, retention, and thermal stability of nitrogen in H-Diamond (100), it was found that nitrogen can partially recover its bonding with carbon atoms after high-temperature annealing, indicating a high thermal stability of nitrogen in diamond.
Article
Chemistry, Physical
Dong Yue, Liangying Wen, Rong Chen, Jianxin Wang, Zhongqing Yang
Summary: The adsorption behavior of Cl2 molecules on the TiC surface and the formation and transfer of reaction products were studied using first-principles ab initio calculations. The results show that the Cl atoms bonded to the surface Ti atoms are more stable, and the TiCl3 intermediate is easier to form than the TiCl2 intermediate.
Article
Chemistry, Physical
Yatao Wang, Peng Zhang, Hongjuan Li, Qiuju Xu, Shujun Liu, Xiaopeng Liu, Xuehua Guo, Yitao Li, Jinzhang Liu, Sen Dong, Zhi Wei Seh, Qianfan Zhang
Summary: In this study, the adsorption performance of two types of metal-organic frameworks (MOFs) for thiophene and benzene was experimentally investigated. The results showed that IZE-1 exhibited high selectivity and superior adsorption capacity for thiophene, especially at low concentrations. First-principles calculations and molecular dynamics simulations provided insights into the mechanism of thiophene adsorption and the high selectivity observed. This research demonstrates the potential of MOFs for thiophene adsorption, particularly at high concentrations.
