Article
Chemistry, Physical
Xiaoyang Wang, Liang Zhang, Yuxiang Bu, Wenming Sun
Summary: The study investigates the effects of single atom Pt on oxygen vacancy migration and water dissociation on anatase TiO2(1 0 1) surface through first-principles calculations. Results show that Pt-ads and Pt-5c modes accelerate O-v migration, while Pt-2c and Pt-6c modes decelerate it. Oxygen-poor conditions favor Pt-ads and Pt-2c formation, while oxygen-rich conditions favor Pt-5c and Pt-6c formation.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
J. Fabila, D. Romero, O. Paz-Borbon, F. Buendia
Summary: A comprehensive computational study on the oxygen adsorption and activation on bimetallic Au-Ir subnanometer clusters supported on TiO2(101) is performed. The results indicate a strong cluster-oxide interaction for Ir clusters and Au-Ir clusters, while a weaker interaction is observed for Au clusters. The geometric arrangements of the clusters play an important role in oxygen adsorption and dissociation.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jingru Li, Zhouzheng Jin, Yiming Zhang, Dan Liu, Aijing Ma, Yanmin Sun, Xiaoyun Li, Qi Cai, Jianzhou Gui
Summary: Ag-TiO2-x nanocomposites were fabricated by Ag+ ion exchange, exhibiting strong visible-light absorption and hot electron generation. The introduction of Ag nanoparticles led to the formation of anatase-rutile heterojunction and narrowed the bandgap, facilitating the photocatalytic reduction of Cr (VI) under visible light. The synergistic effect of Ti3+ defect energy level, anatase-rutile heterojunction, and SPR effect of Ag nanoparticles was proposed as the photocatalytic reduction mechanism.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Nur Umisyuhada Mohd Nor, Elham Mazalan, Chad Risko, Mark Crocker, Nor Aishah Saidina Amin
Summary: The photocatalytic activity of C-doped anatase-TiO2 (101) surfaces as a function of layer thickness was investigated using density functional theory methods. Results showed that C-doped O sites (C-O) were more stable in the bulk, while C-doped Ti sites (C-Ti) were more stable on the surface. CO defects introduced impurity states without affecting the band gap energy, enhancing light absorption in the visible and IR spectrum. C-Ti defects induced structural distortions, causing a red-shifted absorption.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Weizi Zhang, Xinxin Li, Shaoru Liu, Jianhao Qiu, Jiahuan An, Jianfeng Yao, Songlin Zuo, Bo Zhang, Haian Xia, Changzhi Li
Summary: In this study, Ag/TiO2 materials with different interfacial structures were prepared and used for the photocatalytic conversion of biomass-derived 5-HMF to value-added HMFCA. It was found that low-temperature reduction could enhance the photoinduced charge separation efficiency and the localized surface plasmon resonance effects. The 2.5% Ag/TiO2-LTR showed the highest HMFCA selectivity of 96.7% under visible-light illumination. However, the photocatalytic efficiency decreased significantly when the reduction temperature increased due to the encapsulation of Ag NPs by a thicker TiOx overlay.
Article
Electrochemistry
Gihoon Cha, Anca Mazare, Imgon Hwang, Nikita Denisov, Johannes Will, Tadahiro Yokosawa, Zdenek Badura, Giorgio Zoppellaro, Alexander B. Tesler, Erdmann Spiecker, Patrik Schmuki
Summary: Single-crystal TiO2 nanoflakes decorated with Pt single atoms show higher photocatalytic H-2 production at lower Pt loading compared to traditional Pt nanoparticles.
ELECTROCHIMICA ACTA
(2022)
Article
Environmental Sciences
J. W. Goh, Y. Xiong, W. Wu, Z. Huang, S. L. Ong, J. Y. Hu
Summary: In this study, a MIL-101(Cr)@TiO2 composite was synthesized to overcome the drawbacks of TiO2 and achieve efficient degradation of CBZ. The composite exhibited delayed recombination of photo-generated h(+) and e(-), reduced band gap energy, and showed excellent degradation performance under UV-A irradiation.
Article
Chemistry, Multidisciplinary
Zhenni Wu, Imgon Hwang, Gihoon Cha, Shanshan Qin, Ondrej Tomanec, Zdenek Badura, Stepan Kment, Radek Zboril, Patrik Schmuki
Summary: Anodic TiO2 nanotubes are shown to have excellent properties for harvesting Pt single atoms from highly dilute solutions. The tube walls provide suitable trapping sites for Pt SAs, and a high activity for photocatalytic H-2 generation can be achieved by immersing the nanotubes in a low concentration Pt solution. Overall, these findings demonstrate the potential of anodic TiO2 nanotubes for efficient Pt extraction and recovery, leading to highly active photocatalysts.
Article
Chemistry, Physical
Manasi R. Mulay, Natalia Martsinovich
Summary: Understanding the interaction between carboxylic groups and TiO2 is crucial for photocatalytic degradation of pollutants. This study used density functional theory (DFT) calculations to investigate the interaction of several aromatic carboxylic acids with the TiO2 (101) surface. Monodentate adsorbed configurations were found to be more stable than bidentate for all the molecules studied. Dispersion interactions were found to have a significant effect on adsorption energies, stabilizing the tilted monodentate adsorption configuration. Thermodynamic probabilities indicated that the dispersion-stabilized structures were the most abundant. Additionally, the optical absorption of TiO2-acid complexes was found to extend into the visible range.
Article
Engineering, Environmental
Jiangrong Xiao, Chi Chen, Shengtao Chen, Haoran Liu, Tianyou Peng
Summary: A facile and robust method of co-decorating Pt/MnOx dual cocatalysts on sea-urchin-like anatase TiO2 microspheres (AMS) is reported to significantly improve the CO2 reduction reaction (CO2RR) activity and CH4 product selectivity. The synergistic effect of dual cocatalysts on AMS leads to a significantly improved CO2RR performance.
CHEMICAL ENGINEERING JOURNAL
(2021)
Review
Chemistry, Multidisciplinary
Diana Rakhmawaty Eddy, Muhamad Diki Permana, Lintang Kumoro Sakti, Geometry Amal Nur Sheha, Solihudin, Sahrul Hidayat, Takahiro Takei, Nobuhiro Kumada, Iman Rahayu
Summary: This study aims to clarify the differences between titanium dioxide polymorphs and their properties in different photocatalytic applications. Homophase titanium dioxide has disadvantages such as high recombination rates and low adsorption capacity. On the other hand, heterophase titanium dioxide can effectively stimulate electron transfer and exhibit superior photocatalytic performance. Various biphase and triphase polymorphs of titanium dioxide are discussed, and the focus is on the synthesis and application of heterophase titanium dioxide as a photocatalyst.
Article
Electrochemistry
Lena Puntscher, Kevin Daninger, Michael Schmid, Ulrike Diebold, Gareth S. Parkinson
Summary: Understanding the stability of metal atoms on metal oxide supports is crucial for predicting the stability of single-atom catalysts. In this study, scanning tunnelling microscopy (STM) and x-ray photoelectron spectroscopy (XPS) were used to investigate the stability of platinum, rhodium, nickel, and iridium on the anatase TiO2(101) surface. The study found that introducing defect sites into metal oxide supports can aid the dispersion of single atoms on metal-oxide surfaces, and the presence of water should be taken into account in the modelling of single-atom catalysts.
ELECTROCHIMICA ACTA
(2023)
Article
Environmental Sciences
Jiangzhou Qin, Nengsheng Liu, Yi Wei, Yanyu Lu, Yiping Huang, Quanlin Zhao, Zhengfang Ye
Summary: Revealing the activation mechanism of nitrate reduction is crucial for designing efficient photocatalysts for nitrate removal. In this study, the performance of photocatalytic nitrate reduction was thoroughly investigated on different crystalline phases of TiO2. It was found that anatase TiO2 exhibited a higher rate of nitrate degradation than rutile TiO2 under simulated sunlight conditions. The possible reaction paths of nitrate reduction on anatase TiO2 were verified through in situ Fourier Transform Infrared (FTIR) and density functional theory (DFT) calculations. This study presents a new perspective on the reaction paths of nitrate photoreduction.
Article
Physics, Multidisciplinary
Michael Wagstaffe, Adrian Dominguez-Castro, Lukas Wenthaus, Steffen Palutke, Dmytro Kutnyakhov, Michael Heber, Federico Pressacco, Siarhei Dziarzhytski, Helena Gleissner, Verena Kristin Gupta, Harald Redlin, Adriel Dominguez, Thomas Frauenheim, Angel Rubio, Andreas Stierle, Heshmat Noei
Summary: We investigated the dynamics of charge transfer at the interface of water and anatase TiO2(101) using femtosecond time-resolved optical pump-soft x-ray probe photoemission study. Our observations, combined with molecular dynamics simulations, showed that ultrafast interfacial hole transfer from TiO2 to molecularly adsorbed water is completed within 285 fs. This is facilitated by the formation of a new hydrogen bond between an O2c site at the surface and a physisorbed water molecule. The efficient trapping of the hole at the TiO2 surface by hydroxyl species (-OH) before the hole transfer process was also suggested.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Naresh Nalajala, Kranti N. Salgaonkar, Inderjeet Chauhan, Siva Prasad Mekala, Chinnakonda S. Gopinath
Summary: The study synthesized facet-controlled Pd nanoparticles with different morphologies and Pt-coated Pd nanoparticles, finding that Pt-coating enhances catalytic activity, with 0.5θ(Pt)-Pd-TO/P25 showing the highest methanol conversion rate and formaldehyde selectivity. The results highlight the importance of surface properties in heterogeneous catalysis and suggest that a small amount of Pt can simulate the activity equivalent to bulk Pt.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Chemistry, Physical
Nada H. Elsayed, Debtanu Maiti, Babu Joseph, John N. Kuhn
Article
Chemistry, Applied
Bryan J. Hare, Debtanu Maiti, Swetha Ramani, Adela E. Ramos, Venkat R. Bhethanabotla, John N. Kuhn
Article
Engineering, Chemical
Xianhui Zhao, Huong T. Ngo, Devin M. Walker, David Weber, Debtanu Maiti, Ummuhan Cimenler, Amanda D. Petrov, Babu Joseph, John N. Kuhn
CHEMICAL ENGINEERING COMMUNICATIONS
(2018)
Article
Engineering, Chemical
Xianhui Zhao, Devin M. Walker, Debtanu Maiti, Amanda D. Petrov, Matthew Kastelic, Babu Joseph, John N. Kuhn
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2018)
Article
Chemistry, Physical
Chi-Ta Yang, Brandon C. Wood, Venkat R. Bhethanabotla, Babu Joseph
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Applied
Ummuhan Cimenler, Nada H. Elsayed, Debtanu Maiti, Anthony Elwell, Babu Joseph, John N. Kuhn
TOPICS IN CATALYSIS
(2018)
Article
Chemistry, Multidisciplinary
Anne J. Meier, Anita Garg, Brad Sutter, John N. Kuhn, Venkat R. Bhethanabotla
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2019)
Article
Chemistry, Applied
Adela E. Ramos, Debtanu Maiti, Yolanda A. Daza, John N. Kuhn, Venkat R. Bhethanabotla
Article
Chemistry, Analytical
Shuangming Li, Venkat R. Bhethanabotla
Article
Chemistry, Analytical
Abhijeet Iyer, Veselinka Mitevska, Jonathan Samuelson, Scott Campbell, Venkat R. Bhethanabotla
Summary: Sensing films based on polymer-plasticizer coatings have been developed for detecting low concentrations of VOCs in the atmosphere, with a focus on BTEX compounds. The sensitivity and selectivity of the polymer film for BTEX detection can be altered by adding precise types and amounts of plasticizers. A diffusion study was conducted to model the absorption of BTEX analyte molecules into the film, allowing for accurate quantification of each analyte's concentration from binary and ternary mixtures based on response time differences.
Article
Chemistry, Analytical
Mandek Richardson, Pradipta K. Das, Samuel Morrill, Kamlesh J. Suthar, Subramanian K. R. S. Sankaranarayanan, Venkat R. Bhethanabotla
Summary: This study utilized Rayleigh waves in ST-Quartz devices to efficiently remove non-specific protein binding, improving the performance of label-free biosensors; acoustic streaming prevented reattachment of particles by overcoming adhesive forces at various frequencies; results indicate that ST-Quartz enables integration of functions for removal of non-specific binding, mixing, and sensing on a single chip.
Article
Environmental Sciences
Rarosue J. Amaraibi, Babu Joseph, John N. Kuhn
Summary: This study conducted a technoeconomic analysis and life cycle assessment on the use of landfill gas (LFG) for electricity generation. The results showed that the chiller cost is a major component in the LFG pre-treatment system. The internal combustion engine had the highest capital investment and annual cost in the LFG to electricity process. Installing contaminant removal equipment becomes economically beneficial when the LFG flowrate exceeds a certain value. Life cycle assessment revealed that a specific scenario had the greatest CO2 emission reduction.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2022)
Article
Chemistry, Physical
Selin S. Suner, Venkat R. Bhethanabotla, Ramesh S. Ayyala, Nurettin Sahiner
Summary: Photo-activated antipathogenic carbon dots were prepared by modifying arginine carbon dots with fluorescent dyes, leading to enhanced antimicrobial potency. These modified carbon dots showed excellent fluorescence properties and broad-spectrum antimicrobial activity, with the photosensitive arginine-riboflavin carbon dots exhibiting the strongest antibacterial effect.
Article
Materials Science, Multidisciplinary
Selin S. Suner, Mehtap Sahiner, Ramesh S. Ayyala, Venkat R. Bhethanabotla, Nurettin Sahiner
C-JOURNAL OF CARBON RESEARCH
(2020)
Article
Chemistry, Physical
Xianhui Zhao, Ahmad Naqi, Devin M. Walker, Tim Roberge, Matthew Kastelic, Babu Joseph, John N. Kuhn
SUSTAINABLE ENERGY & FUELS
(2019)