4.7 Article

A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model

期刊

APPLIED SURFACE SCIENCE
卷 359, 期 -, 页码 14-20

出版社

ELSEVIER
DOI: 10.1016/j.apsusc.2015.09.266

关键词

Phenol adsorption; DRIFTS; Phenoxy; DFT; CeO2

资金

  1. Universidad de Buenos Aires [UBACyT-20020110200044]
  2. SGCyT-Universidad Nacional del Sur
  3. Universidad Nacional de La Plata
  4. CONICET [PIP 942]
  5. ANPCyT [PICT 2011-1312, 2014-1351]
  6. CIC-Pcia de Buenos Aires

向作者/读者索取更多资源

Density functional theory calculations (DFT + U) were performed on a low doping Mn-Ce composite oxide prepared from experimental data, including X-ray diffraction (XRD) and temperature-programmed reduction (TPR). We considered a 12.5% Mn-doped CeO2 solid solution with fluorite-type structure, where Mn replaces Ce4+ leading to an oxygen-deficient bulk structure. Then, we modeled the adsorption of phenol on the bare Ce0.875Mn0.125O1.9375(1 1 1) surface. We also studied the effect of water adsorption and dissociation on phenol adsorption on this surface, and compared the predictions of DFT + U calculations with diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements. The experimental results allowed us to both build a realistic model of the low doping Mn-Ce composite oxide and support the prediction that phenol is adsorbed as a phenoxy group with a tilt angle of about 70 with respect to the surface. (C) 2015 Published by Elsevier B.V.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

Article Chemistry, Physical

Synthesis, characterization and catalytic properties of cobalt oxide recovered from spent lithium-ion batteries

Carla G. Marcoccia, Miguel A. Peluso, Jorge E. Sambeth

MOLECULAR CATALYSIS (2020)

Article Environmental Sciences

Catalytic Glycolysis of Poly(ethylene terephthalate) Using Zinc and Cobalt Oxides Recycled from Spent Batteries

Cynthia A. Fuentes, Maria V. Gallegos, Juan R. Garcia, Jorge Sambeth, Miguel A. Peluso

WASTE AND BIOMASS VALORIZATION (2020)

Article Chemistry, Physical

DFT study of ethanol adsorption on CaO(001) surface

V Orazi, A. Juan, E. A. Gonzalez, Jorge M. Marchetti, P. Jasen

APPLIED SURFACE SCIENCE (2020)

Article Chemistry, Physical

Unraveling the Origin of Ceria Activity in Water-Gas Shift by First-Principles Microkinetic Modeling

Agustin Salcedo, Beatriz Irigoyen

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Article Chemistry, Applied

Anticorrosive paint with a modified zeolite as functional pigment for SAE 1010 steel protection

Oriana D'Alessandro, Christian Eduardo Byrne, Gonzalo Selmi, Cecilia Deya

Summary: The experimental results on the new anticorrosive alkyd paint formulated with natural zeolitic rock show promising anticorrosive properties with low environmental impact, suitable for use in low corrosive environments. The use of zeolites as anticorrosive pigments in paints shows potential for further research and application in the coatings industry.

PIGMENT & RESIN TECHNOLOGY (2021)

Article Chemistry, Physical

Nature of the Active Sites on Ni/CeO2 Catalysts for Methane Conversions

Pablo G. Lustemberg, Zhongtian Mao, Agustin Salcedo, Beatriz Irigoyen, M. Veronica Ganduglia-Pirovano, Charles T. Campbell

Summary: Research has shown that cationic Ni atoms in clusters at step edges on the CeO2(111) surface are the most active sites for methane conversion reactions, with their small size and high Ni chemical potential contributing to their activity. Density functional theory calculations have clarified the reasons behind this observation, highlighting the importance of the size and morphology of supported Ni nanoparticles, strong Ni-support bonding, and charge transfer at step edges for high catalytic activity, particularly in the activation barrier for C-H bond cleavage during CH4 dissociative adsorption. This knowledge is expected to inspire the development of more efficient catalysts for these reactions.

ACS CATALYSIS (2021)

Article Chemistry, Physical

Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO2 Catalyst: Active Sites and the Role of Metal-Support Interactions

Agustin Salcedo, Pablo G. Lustemberg, Ning Rui, Robert M. Palomino, Zongyuan Liu, Slavomir Nemsak, Sanjaya D. Senanayake, Jose A. Rodriguez, M. Veronica Ganduglia-Pirovano, Beatriz Irigoyen

Summary: Ni/CeO2 catalysts show high activity for methane steam reforming at relatively low temperatures, effectively preventing coke formation, with hydroxyl-assisted CO formation providing a low-barrier pathway to prevent carbon accumulation.

ACS CATALYSIS (2021)

Article Materials Science, Multidisciplinary

Tara Tannins as a Green Sustainable Corrosion Inhibitor for Aluminum

Christian E. Byrne, Oriana D'Alessandro, Cecilia Deya

Summary: The study demonstrates that tara tannins can effectively inhibit aluminum corrosion and form a compact barrier on the aluminum surface. Its anticorrosive properties have been confirmed through electrochemical techniques and humidity chamber testing, making it an environmentally friendly alternative to chromates.

JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2022)

Article Materials Science, Multidisciplinary

Tannins as interphase corrosion inhibitors for aluminum in near-neutral chloride solutions

Christian Byrne, Oriana D'Alessandro, Cecilia Deya

Summary: The addition of tara and quebracho colorado tannins significantly reduces the corrosion rate of aluminum in near-neutral and naturally aerated NaCl solutions. The tannins act as a mixed-type corrosion inhibitor and form a more homogenous and compact layer on the aluminum surface, preventing the adsorption of chlorinated compounds. The experimental results demonstrate the improved corrosion resistance of aluminum in the presence of tannins.

MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION (2022)

Article Materials Science, Multidisciplinary

Study of the anticorrosive properties on SAE 1010 steel of rosemary (Rosmarinus officinalis), laurel (Laurus nobilis) and false incense (Plectranthus coleoides)

Christian Byrne, Martin Ramirez, Ezequiel Di Santo, Nicol Cristiano, Cecilia Deya, Oriana D'Alessandro

Summary: The study involved obtaining, characterizing and evaluating the anticorrosive performance of aqueous extracts from perennial plants Rosmarinus officinalis, Laurus nobilis, and Plectranthus coleoides on SAE 1010 steel. The extracts exhibited corrosion inhibition comparable to a commercial pigment, with Plectranthus coleoides showing the best performance.

MATERIA-RIO DE JANEIRO (2021)

Article Chemistry, Physical

Theoretical study of the octahedral substitution effect in delaminated pyrophyllite: physicochemical properties and applications

Carla Romina Luna, Walter Guillermo Reimers, Marcelo Javier Avena, Alfredo Juan

Summary: Through DFT calculations, the study investigated the geometric and electronic properties of delaminated pyrophyllite and layers resulting from various isomorphic substitutions. The results suggest that the layer thickness and band gap decrease with certain substitutions, and the work function decreases as well. Additionally, the presence of certain substituents leads to paramagnetic behavior in the materials.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

DFT insights into structural effects of Ni-Cu/CeO2 catalysts for CO selective reaction towards water-gas shift

Agustin Salcedo, Beatriz Irigoyen

Summary: The water-gas shift reaction is crucial for hydrogen production, especially for meeting the high-purity H2 requirement of PEM fuel cells. Current catalysts in large-scale WGS plants require a two-step process, while Ni-Cu/CeO2 solids show promise for a one-step process in small-scale applications. By studying Ni4-xCux/CeO2(111) systems, it was found that the presence of Cu strengthens the C-O bond and increases the CO dissociation energy, leading to improved selectivity towards WGS.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Chemistry, Applied

Study of the anticorrosive properties of quebracho colorado extract and its use in a primer for aluminum1050

C. Byrne, G. J. Selmi, O. D'Alessandro, C. Deya

PROGRESS IN ORGANIC COATINGS (2020)

Article Chemistry, Multidisciplinary

Ultra-low concentration protein detection based on phenylalanine-Pd/SWCNT as a high sensitivity nanoreceptor

Mehdi Yoosefian, Nazanin Etminan, Alfredo Juan, Elnaz Mirhaji

RSC ADVANCES (2020)

Article Chemistry, Multidisciplinary

Relevance of silica surface morphology in Ampyra adsorption. Insights from quantum chemical calculations

E. Noseda Grau, G. Roman, A. Diaz Company, G. Brizuela, A. Juan, S. Simonetti

RSC ADVANCES (2019)

Article Chemistry, Physical

Multifunctional continuous solid solution Na0.9Mg0.45Ti3.55O8-Na2Fe2Ti6O16: Preparation, characterization, magnetism, dual absorption, adsorption, and photocatalysis

Qi-Wen Chen, Ze-Qing Guo, Jian-Ping Zhou

Summary: Multifunctional continuous solid solutions NFMTO-x were successfully synthesized via a one-step hydrothermal method by controlling the ratio of Mg and Fe. The NFMTO-x materials exhibited enhanced visible light response, effective adsorption and photocatalytic degradation of organic pollutants, CO2 methanation capability, and easy recyclability due to their magnetic properties. This research provides a significant multifunctional material for water purification.

APPLIED SURFACE SCIENCE (2024)

Review Chemistry, Physical

Critical advances in the field of magnetron sputtered bioactive glass thin-films: An analytical review

George E. Stan, Maziar Montazerian, Adam Shearer, Bryan W. Stuart, Francesco Baino, John C. Mauro, Jose M. F. Ferreira

Summary: Bioactive glasses have the ability to form strong bonds with tissues and release therapeutic ions. However, their biomechanical compatibility limits their use in load-bearing applications. The use of magnetron sputtering technology to fabricate BG coatings shows promise in improving their efficacy and potential for application.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Corrosion mode evaluation of Fe-based glassy alloys with metalloid elements by electrochemical noise (EN)

Zhaoxuan Wang, Zhicheng Yan, Zhigang Qi, Yu Feng, Qi Chen, Ziqi Song, Meng Huang, Peng Jia, Ki Buem Kim, Weimin Wang

Summary: The corrosion behavior of Fe-60 and Fe-83 ribbons in 0.6 M NaCl was studied. Fe-60 exhibited a local corrosion mode and formed a stable passivation film with higher corrosion resistance, while Fe-83 showed a combination of local and global corrosion modes and had lower corrosion resistance. Controlling the precipitation of nanocrystalline phases and increasing the POx content in the passivation film significantly improved the corrosion resistance of Fe-based glassy alloys.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Impacts of Zr content of HfZrOx-Based FeFET memory on resilience towards proton radiation

Hao-Kai Peng, Sheng-Yen Zheng, Wei-Ning Kao, Ting-Chieh Lai, Kai-Sheun Lee, Yung- Hsien Wu

Summary: This study investigates the effects of high energy/fluence proton radiation on the performance of HfZrOx-based FeFETs memory with different Zr content. The results show that the characteristics of FeFETs are influenced by proton radiation, and the extent of the influence depends on the Zr content. FeFETs with 50% Zr content exhibit minimal changes in memory window and demonstrate good endurance and retention performance.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Excellent crystalline silicon surface passivation by transparent conductive Al-doped ZnO/ITO stack

Zongyi Yue, Guangyi Wang, Zengguang Huang, Sihua Zhong

Summary: In this study, AZO and ITO films were successfully tuned as excellent passivation layers for c-Si surfaces, achieving effective minority carrier lifetime and outstanding optical properties through the optimization of annealing temperature and interfacial silicon oxide.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Hydrogen sensing capabilities of highly nanoporous black gold films

Martin Hruska, Jan Kejzlar, Jaroslav Otta, Premysl Fitl, Michal Novotny, Jakub Cizek, Oksana Melikhova, Matej Micusik, Peter Machata, Martin Vrnata

Summary: This paper presents a detailed study on the hydrogen sensing capabilities of highly nanoporous black gold films. The films exhibit fast response and recovery times at low temperatures. Different levels of nanoporosity were prepared and tested to investigate the sensing properties, and it was found that nanoporous black gold is suitable for hydrogen sensing. The sensitivity of the film depends on its nanoporosity.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Abnormal stability of hydrogenic defects and magnetism near the HSrCoO2.5(001) surface

Yupu Wang, Gaofeng Teng, Chun To Yiu, Junyi Zhu

Summary: In the study of BM-SCO and HSCO thin films, it was found that H vacancies tend to prefer sites near the external surface or oxygen vacancy channels (OVCs), while H interstitials prefer sites of oxygen on a layer that contains six-fold coordinated Co. These findings not only enrich the understanding of complex surface phenomena of defect formation but also provide an explanation for the reversibility during phase transformation.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Space variant fiber nanogratings induced by femtosecond laser direct writing

Jiafeng Lu, Linping Teng, Qinxiao Zhai, Chunhua Wang, Matthieu Lancry, Ye Dai, Xianglong Zeng

Summary: In this study, we achieved full control of fiber nanograting orientation by manipulating laser polarization, and tailored space variant fiber nanogratings, which expanded the diversity in fiber nanograting engineering.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Wetting mechanisms in the mass transfer process of CuSi3 droplets on the TC4 and 304SS multi-metal system controlled by the hybrid shielding gas atmosphere

Yibo Liu, Yujie Tao, Yue Liu, Qi Sun, Qinrong Lin, Kexin Kang, Qinghua Zhang, Qingjie Sun

Summary: This study investigates the wettability of the Ti-Cu-Fe multi-metal system, specifically the wetting behaviors of CuSi3 droplets on TC4 and 304SS plates. The results show that the CO2 + Ar gas atmosphere significantly affects interfacial mass transfer, thus influencing the wettability of the systems.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Size-regulated Co-doped hetero-interfaced 3D honeycomb MXene as high performance electromagnetic absorber with anti-corrosion performance

Jimei Liu, Fei Wang, Rong Guo, Yuqi Liu, Mengyu Zhang, Jaka Sunarso, Dong Liu

Summary: This study developed Co/MXene composites with anti-corrosion properties by varying the cobalt content. These composites exhibited remarkable electromagnetic absorption performance and high resistance to corrosion under various corrosive conditions. The study also revealed the mechanism of electron transfer from cobalt to MXene and the electromagnetic dissipation behavior originated from polarization loss alone.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Ultrafine Ru nanoparticles on nitrogen-doped CNT arrays for HER: A CVD-based protocol achieving microstructure design and strong catalyst-support interaction

Moujie Huang, Yongsong Ma, Jingbo Yang, Lingyun Xu, Hangqi Yang, Miao Wang, Xin Ma, Xin Xia, Junhao Yang, Deli Wang, Chuang Peng

Summary: Strong metal-support interactions (SMSIs) are important for enhancing catalytic activities and stability in thermal catalysis. This study demonstrates a method to create SMSIs in electrocatalysis using carbon nanotubes and Ru nanoparticles, resulting in excellent catalytic activity and stability.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Novel biphenylene as cisplatin anticancer drug delivery carrier; insight from theoretical perspective

Ravi Trivedi, Brinti Mondal, Nandini Garg, Brahmananda Chakraborty

Summary: This study explores the potential of biphenylene as a nanocarrier for the delivery of the anticancer drug cisplatin. It is found that biphenylene offers physical stability, rapid release rate, solubility, and bio-compatibilities compared to other nanocarriers. The adsorption of cisplatin on the surface of biphenylene involves charge transfer from cisplatin to biphenylene. The drug is shown to be released at body temperature in an acidic environment. Biphenylene also exhibits excellent cytotoxicity activity and cellular uptake of the drug. Overall, biphenylene shows promise as a potential nanocarrier for cisplatin delivery.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Platform for surface-enhanced Raman scattering in layered quantum materials

Hyun Jeong, Hyeong Chan Suh, Ga Hyun Cho, Rafael Salas-Montiel, Hayoung Ko, Ki Kang Kim, Mun Seok Jeong

Summary: In this study, a potential platform to enhance Raman scattering and increase the number of observable Raman modes in monolayer transition metal dichalcogenides (TMDs) was proposed. The platform consisted of large-scale arrays of gold micropillars (MPs), which were able to enhance the Raman intensity of TMDs and make difficult-to-detect Raman modes observable. The platform showed great industrial advantages and wide applicability due to its low cost, simple process, large controllable area, and short process time.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Cyclotriphosphazene (P3N3) derived FeOx@SPNO-C core-shell nanospheres as peroxymonosulfate activator for degradation via non-radical pathway

Yasir Abbas, Shafqat Ali, Sajjad Ali, Waqar Azeem, Zareen Zuhra, Haoliang Wang, Mohamed Bououdina, Zhenzhong Sun

Summary: In this study, FeOx@SPNO-C core-shell nanospheres as a catalyst for degradation of sulfamethoxazole (SMX) were successfully synthesized. The synergistic interaction between FeOx and SPNO-C, high carbon charge density, and the presence of C = O groups and N/Fe-Nx sites were found to be key factors for the enhanced degradation of SMX.

APPLIED SURFACE SCIENCE (2024)

Article Chemistry, Physical

Hierarchical confinement of Prussian blue nanoparticles via NH2-MIL-88B (Fe): Rational design and electrocatalytic application

Qiaoting Yang, Yuxiao Gong, Yan Qian, Zhou-Qing Xiao, Serge Cosnier, Xue-Ji Zhang, Robert S. Marks, Dan Shan

Summary: This study proposes a hierarchical confinement strategy to design Prussian blue nanoparticles (PB NPs) with satisfactory electrocatalytic ability and stability. The catalytic synthesis of PB NPs is achieved through a hydrothermal process, and the as-prepared PB@NH2MIL exhibits efficient electronic transmission and enhanced electrocatalytic properties.

APPLIED SURFACE SCIENCE (2024)