Article
Chemistry, Inorganic & Nuclear
Natalia S. Panina, Ilya N. Klyukin, Tatyana M. Buslaeva, Andrei I. Fischer
Summary: This paper presents a detailed study on the stages of catalytic reactions involving platinum and platinum-vanadium clusters. The minimum energy pathways of reactions were constructed using the DFT/PBE0/def2tzvp method, and the energy barriers of a specific reaction were evaluated. The results show that shifts corresponding to normal vibrations of systems in transition states initiate the main changes in the structural characteristics of the reagents.
Article
Chemistry, Inorganic & Nuclear
Kun Sun, Ge Yang, Jiaxin Han, Yongming Chai, Yanpeng Li, Chunzheng Wang, Svetlana Mintova, Chenguang Liu, Hailing Guo
Summary: A composite catalyst consisting of sulfur-tolerant Ni/Al2O3@SOD and MoS2/Al2O3 was developed for the hydrodesulfurization of dibenzothiophene. The catalyst showed high catalytic activity and selectivity, making it a promising option for desulfurization applications.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Physical
Mohanapriya Subramani, Deepak Arumugam, Shankar Ramasamy
Summary: In this study, the quantum chemical method was used to investigate the hydrogen storage behavior on Pt (n = 1-4) cluster decorated C48H16 sheet. The results showed that the Pt (n = 1-4) clusters were strongly bonded to the surface of C48H16 sheet, and the charge transfer from Pt (n = 1-4) to C48H16 created an empty orbital for hydrogen adsorption. Molecular hydrogen was initially adsorbed through Kubas interaction, and then dissociative hydrogen adsorption occurred. External electric fields could enhance or weaken the adsorption ability.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Applied
Eleonora Vottero, Michele Carosso, Riccardo Pellegrini, Monica Jimenez-Ruiz, Elena Groppo, Andrea Piovano
Summary: In this article, the behavior of activated carbon and Pt and Pd catalysts in the presence of H2 was investigated using Inelastic Neutron Scattering (INS) spectroscopy. The INS spectra provided detailed information about H2 physisorption and the formation of metal hydrides upon hydrogenation. The occurrence of hydrogen spillover from the metal nanoparticles onto the activated carbon was also observed. Overall, this work provides important insights for better understanding the complex interaction between H2 and Pt and Pd-loaded activated carbon catalysts.
Article
Chemistry, Physical
Heebin Lee, Dong Gyu Park, Joonho Park, Yong-Hoon Kim, Jeung Ku Kang
Summary: The search for efficient hydrogen storage materials has global importance. This study discovered that an amorphized defective fullerene, C-60-(x), can store hydrogen in its molecular or atomic form at room temperature, with high surface area and large pore volume, achieving high reversible hydrogen storage capacities.
ADVANCED ENERGY MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Shaosong Huang, Jie Tian, Yu Liu
Summary: This study investigates the behavior of hydrogen in different bulk vanadium carbides, showing that carbon vacancies and structural symmetry influence the stability of VxCy phases; the H diffusion barrier properties are significantly improved due to a large endothermic detrapping energy from C vacancies; too many C vacancies may result in decreased energy barriers for H detrapping, but vacancy-ordered V4C3 shows promise as a hydrogen permeation barrier.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Zhen-Wei Wei, Hong-Juan Wang, Chao Zhang, Kun Xu, Xiu-Li Lu, Tong-Bu Lu
Summary: The study demonstrates that Pt nanoclusters supported on porous TiO2 nanosheets with rich oxygen vacancies exhibit significantly higher catalytic activity for the HER compared to those supported on TiO2 with deficient oxygen vacancies. This is attributed to the ability of the TiO2 support with rich oxygen vacancies to facilitate reversed charge transfer and enhanced hydrogen spillover, promoting proton reduction and hydrogen desorption at Pt catalytic sites. This work provides a new strategy for the rational design of highly efficient HER catalysts.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Huicheng Hu, Wenhao Guan, Yafeng Xu, Xuchun Wang, Linzhong Wu, Min Chen, Qixuan Zhong, Yong Xu, Youyong Li, Tsun-Kong Sham, Xiaohong Zhang, Lu Wang, Muhan Cao, Qiao Zhang
Summary: The study demonstrates that Pt single atoms can be successfully deposited on CsPbBr3 NCs through a photoassisted approach, leading to efficient photocatalytic properties. CsPbBr3 nanocrystals can also be used as suitable substrates for anchoring other metal single atoms, expanding their applications in catalysis.
Article
Chemistry, Physical
Yuan Yuan, Jiapeng Ma, Hongqi Ai, Baotao Kang, Jin Yong Lee
Summary: Through density functional theory calculations, this study identified graphyne nanotubes as potential metal-free electrocatalysts with superior hydrogen evolution and oxygen reduction reaction activity compared to platinum. Additionally, a linear relationship between O2 adsorption Gibbs free energy change and H adsorption binding energy was revealed, suggesting a potential general descriptor for the rational design of bifunctional graphyne materials. This research provides a simple strategy for the rational design of bifunctional materials.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Chemistry, Applied
Jia Fu, Donghai Mei
Summary: Through DFT calculations, this study identified that the interface site is the most active site for propionic acid decarboxylation on the HAP supported Pt catalysts.
Article
Chemistry, Physical
Laura A. Gomez, Caleb Q. Bavlnka, Tianhao E. Zhang, Daniel E. Resasco, Steven P. Crossley
Summary: The study investigates the selective deoxygenation of carboxylic acid on promoted MoO3, revealing the potential for synthesizing valuable renewable products. The results suggest that the deoxygenation of pentanoic acid on an oxygen vacancy of MoO3 can be explained by a Langmuir-Hinshelwood mechanism. The incorporation of Pt shifts the reaction order with respect to hydrogen and alters the rate-determining step.
Article
Chemistry, Physical
Nuttapon Yodsin, Hiroki Sakagami, Taro Udagawa, Takayoshi Ishimoto, Siriporn Jungsuttiwong, Masanori Tachikawa
Summary: The study found that the hydrogen spillover process on Pt/dCNC is thermodynamically more favorable and the dissociation reaction is easier to occur, while it is dramatically endothermic on Pd/dCNC. Comparison between Pt/dCNC and Pt/dG catalysts indicated that the curvature effect can facilitate the hydrogen spillover process.
MOLECULAR CATALYSIS
(2021)
Article
Chemistry, Physical
Yu-Ling Shan, Huai-Lu Sun, Shi-Lei Zhao, Pei-Long Tang, Wen-Ting Zhao, Jun-Wei Ding, Wen-Long Yu, Li-Na Li, Xiang Feng, De Chen
Summary: In this study, the effects of support and CO were investigated on the intrinsic activity of vanadium oxide-based catalysts. It was found that the activity of VOx varied significantly with oxide supports, with ZrO2 support showing the highest activity. The study also revealed the importance of the chemical states of bridge oxygen in the V-O bond in propane activation.
Article
Chemistry, Analytical
Ivan I. Ivanov, Alexander M. Baranov, Vladislav A. Talipov, Sergei M. Mironov, Saba Akbari, Irina Kolesnik, Elena D. Orlova, Kirill S. Napolskii
Summary: The study focused on the response of catalytic sensors to hydrogen with different catalysts, showing that sensors containing iridium and rhodium catalysts demonstrate more preferable characteristics for preventing hydrogen leakage in practical applications.
SENSORS AND ACTUATORS B-CHEMICAL
(2021)
Article
Chemistry, Physical
Tshepo Molefe, Dean Barrett, Beatriz Diaz, Roy Forbes, Neil J. Coville
Summary: This study reports on the synthesis and application of osmium nanoparticles supported on and/or encapsulated in hollow carbon spheres for Fischer-Tropsch Synthesis (FTS). It is demonstrated that the interaction between osmium and cobalt has a significant effect on the catalyst activity when loaded together. Proximity of osmium and cobalt leads to higher FTS activity and C5+ production through the primary spillover effect. This study reveals the effect of osmium on FTS catalysts for the first time.
JOURNAL OF CATALYSIS
(2023)