Article
Multidisciplinary Sciences
Lijun Geng, Mouyi Weng, Cong-Qiao Xu, Hanyu Zhang, Chaonan Cui, Haiming Wu, Xin Chen, Mingyu Hu, Hai Lin, Zhen-Dong Sun, Xi Wang, Han-Shi Hu, Jun Li, Jiaxin Zheng, Zhixun Luo, Feng Pan, Jiannian Yao
Summary: Utilizing a newly developed deep-ultraviolet laser ionization mass spectrometry technique, reactions between neutral cobalt clusters and oxygen were observed, leading to the discovery of a very stable cluster species Co13O8 dominating the mass distribution in the presence of a large flow rate of oxygen gas. The global-minimum structural search revealed a unique cubic structure and distinctive stability of the neutral Co13O8 cluster, forming a new class of metal oxides termed as 'metalloxo cubes'. Thermodynamics and kinetics calculations illustrated the structural evolution from icosahedral Co-13 to metalloxocube Co13O8 with decreased energy, enhanced stability, and aromaticity. This class of neutral oxygen-passivated metal clusters may be ideal candidates for genetic materials due to the stability resulting from the cubic aromaticity of the building blocks.
NATIONAL SCIENCE REVIEW
(2021)
Article
Chemistry, Multidisciplinary
Chun-Shuai Cao, Ying Shi, Hang Xu, Bin Zhao
Summary: The novel cluster-based MOF with uncommon multicentered Zn-I-Zn-I bonds shows higher stability and effectively catalyzes the cyclization of CO2 and compounds with five substituent groups. This study is the first to investigate the catalytic properties of MOFs with multicentered metal-metal bonded clusters as the catalyst.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Omar Lopez-Estrada, Elli Selenius, Bernardo Zuniga-Gutierrez, Sami Malola, Hannu Haekkinen
Summary: The magnetic response of valence electrons in doped gold-based superatoms was studied, showing sensitivity to the atomic structure, number of electrons, and dopant metal. Pd and Pt doping in cubic structures increased aromaticity, with Pd > Pt > Au in terms of aromatic trend. The doped nanoclusters exhibit a closed shell superatom electronic structure with enhanced aromaticity.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Hong-Lei Xu, Nikolay V. Tkachenko, Alvaro Munoz-Castro, Alexander I. Boldyrev, Zhong-Ming Sun
Summary: In this study, an inverse sandwich-type cluster dimer was synthesized and characterized, in which the highly charged [Sn-8](6-) is captured by mixed-valence Zn-I/Zn-II. Theoretical calculations indicate that the delocalization of electrons over Zn atoms plays a vital role in the stabilization of the [Sn-8](6-) species.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Mayu Kobayashi, Haruka Kubo, Ryusei Oketani, Ichiro Hisaki
Summary: A new compound TQ12 with a quinoxaline-annelated hexadehydro[12]annulene core was synthesized and compared with T12. TQ12 was then used to construct a hydrogen-bonded hexagonal molecular network with rich responsiveness to HCl.
Article
Multidisciplinary Sciences
Benben Huang, Hanyu Zhang, Wen Gan, Mengzhou Yang, Zhixun Luo, Jiannian Yao
Summary: The reactions of niobium clusters with carbon monoxide led to the discovery of a CO-tolerant full-metal cluster Nb-12(+) (called niobespherene), which is highly stable and exhibits cage aromaticity, making it an ideal carrier for new catalysts.
NATIONAL SCIENCE REVIEW
(2023)
Article
Chemistry, Inorganic & Nuclear
Kangting Zheng, Yunfan Zhang, Miao Zhang, Ruiyang Wang, Pengtao Ma, Jingping Wang, Jingyang Niu
Summary: In this paper, a d-methionine-bonded nanosized arsenotungstate with a highly reversible photocoloration property is reported, and it is obtained without the use of bridging lanthanide ions. The polyanion is constituted of two {As2W19O67(H2O)}(14-) building blocks and two {B-β-AsW9O33}(9-) subunits, integrated together by a {W2O4(OH)(d-Met)}(2+) and two {W3O6(H2O)(d-Met)}(5+) subclusters.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Lijun Geng, Baoqi Yin, Hanyu Zhang, Zhen-Dong Sun, Zhixun Luo
Summary: This study observed the gaseous reactions of Ni-n(+/-) clusters with oxygen and identified magic clusters of Ni13O8 +/-, with quantum chemistry calculations revealing their structural and spin arrangement characteristics. The Ni13O8- clusters demonstrated cubic aromaticity and ferromagnetism, while the Ni13O8+ clusters exhibited lower-spin ground states and ferrimagnetism associated with spin-down population on the central Ni atom. This class of metalloxocube clusters hold properties of aromaticity and ferromagnetism/ferrimagnetism, leading to the development of cluster-genetic materials with multi-functionality.
Article
Chemistry, Multidisciplinary
Amlan J. Kalita, Shahnaz S. Rohman, Prem P. Sahu, Ankur Kanti Guha
Summary: In this study, the first planar tetracoordinate hydrogen atom (ptH) was discovered in the global minimum geometry of an In4H+ cluster. The ptH is negatively charged and forms multicentre bonds.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Feng Hu, Heng-Wang Luyang, Rui-Lin He, Zong-Jie Guan, Shang-Fu Yuan, Quan-Ming Wang
Summary: This study demonstrates that tetradentate formamidinate ligands can be used to construct fcc silver nanoclusters and selectively passivate crystal facets. The optical absorption bands of Ag52 and Ag53 have been investigated using time-dependent density functional theory.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Inorganic & Nuclear
Yu-Hao Duan, Xiao-Zhao Zhu, Qian Zhang, Yang Yang
Summary: These enantiopure homometallic high-nuclearity cages feature a cubic framework with a large void, with chirality derived from the chiral amine applied. They are the first enantiopure homometallic cubic cages and rare examples of high-nuclearity enantiopure cages.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Editorial Material
Chemistry, Multidisciplinary
Miquel Sola
Summary: In 1931, Erich Huckel published a groundbreaking paper introducing the Huckel aromaticity rule, which has since become well-known. Electron counting has been applied to various classes of compounds, leading to the development of numerous rules aimed at capturing the concept of aromaticity and its significance in chemistry.
Article
Chemistry, Multidisciplinary
Shaofei Wu, Yong Ni, Yi Han, Xudong Hou, Congyong Wang, Wenping Hu, Jishan Wu
Summary: In this study, a facilely synthesized molecular cage containing bridged triphenylamine units and quinoidal bithiophene arms was examined. The results demonstrated different aromatic properties of the cage in different oxidation states, providing further insight into the relationship between 2D Hückel/Baird aromaticity and 3D global π-aromaticity.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Materials Science, Multidisciplinary
QingYang Li, YanFei Hu, YuanYuan Li, XiaoFeng Tian, YuQuan Yuan, Hang Yang, Ming He
Summary: In this work, a combination of the CALYPSO method and DFT calculations is employed to perform a comprehensive structural search of Ta2Bn (n = 10 - 20) clusters. The ground state structures of Ta2Bn clusters at each size are determined based on their total energy and symmetry. It is found that Ta2B16 and Ta2B18 clusters exhibit excellent stability, with unique bicyclic boron rings and two Ta atoms as axes. The strong interaction between two Ta atoms and the outer B16/18 bicyclic ring is the primary factor contributing to their significant stability.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Zhen Shan, Miaomiao Wu, Dongyang Zhu, Xiaowei Wu, Kan Zhang, Rafael Verduzco, Gen Zhang
Summary: This study presents the successful design and synthesis of an aporphyrin-based 8-connected building block, greatly enriching the topological possibilities of 3D COFs.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Hoyoung D. Park, Robert J. Comito, Zhenwei Wu, Guanghui Zhang, Nathan Ricke, Chenyue Sun, Troy Van Voorhis, Jeffrey T. Miller, Yuriy Roman-Leshkov, Mircea Dinca
Article
Nanoscience & Nanotechnology
Chenliang Ye, Mao Peng, Yunhao Wang, Ningqiang Zhang, Dingsheng Wang, Miaolun Jiao, Jeffrey T. Miller
ACS APPLIED MATERIALS & INTERFACES
(2020)
Article
Chemistry, Inorganic & Nuclear
Swapnil D. Deshmukh, Leah F. Easterling, Jeremy M. Manheim, Nicole J. LiBretto, Kyle G. Weideman, Jeffrey T. Miller, Hilkka Kenttamaa, Rakesh Agrawal
INORGANIC CHEMISTRY
(2020)
Article
Chemistry, Physical
Casey B. Jones, Ishant Khurana, Siddarth H. Krishna, Arthur J. Shih, W. Nicholas Delgass, Jeffrey T. Miller, Fabio H. Ribeiro, William F. Schneider, Rajamani Gounder
JOURNAL OF CATALYSIS
(2020)
Article
Chemistry, Physical
Deeksha Jain, Qiang Zhang, Vance Gustin, Jonathan Hightower, Seval Gunduz, Anne C. Co, Jeffrey T. Miller, Aravind Asthagiri, Umit S. Ozkan
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
Xiaoben Zhang, Shaobo Han, Beien Zhu, Guanghui Zhang, Xiaoyan Li, Yi Gao, Zhaoxuan Wu, Bing Yang, Yuefeng Liu, Walid Baaziz, Ovidiu Ersen, Meng Gu, Jeffrey T. Miller, Wei Liu
Article
Chemistry, Physical
Saurabh Ailawar, Anagha Hunoor, Yehia Khalifa, Jeffrey T. Miller, Paul L. Edmiston, Umit S. Ozkan
Summary: This study found that ethanol can promote the swelling of SOMS matrix, accelerate the removal of HCl, and alleviate the inhibitory effect of HCl on the hydrodechlorination reaction of TCE.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Dhruba J. Deka, Jaesung Kim, Seval Gunduz, Deeksha Jain, Yingjie Shi, Jeffrey T. Miller, Anne C. Co, Umit S. Ozkan
Summary: This study investigates the influence of A-site occupancy on carbon formation during CO2 electrolysis. Modulating A-site occupancy can affect electronic and ionic conductivities, as well as the surface chemistry of catalysts, thereby promoting carbon formation.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Saurabh Ailawar, Anagha Hunoor, Benjamin Rudzinski, Gokhan Celik, Laurence Burel, Jean-Marc Millet, Jeffrey T. Miller, Paul L. Edmiston, Umit S. Ozkan
Summary: This study investigates the dual role of trichloroethylene (TCE) in liquid-phase hydrodechlorination with Pd catalysts supported on swellable organically modified silica (SOMS). The results show that TCE acts as both a reactant and a swelling-agent, with economic viability for the hydrodechlorination process.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Mayank Shekhar, Wen-Sheng Lee, M. Cem Akatay, Leonardo Maciel, Wenjie Tang, Jeffrey T. Miller, Eric A. Stach, Matthew Neurock, W. Nicholas Delgass, Fabio H. Ribeiro
Summary: The study indicates that the water-gas shift reaction activity of Au nanoparticles supported on various catalysts differs, with the corner sites of Au being the main active sites, and the support playing a crucial role in activating water molecules.
JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Physical
Yu-Lun Fang, Zhun Zhao, Kimberly N. Heck, Lori A. Pretzer, Neng Guo, Tianpin Wu, Wenqing Zhang, Jeffrey T. Miller, Michael S. Wong
Summary: The study demonstrates the enhanced catalytic properties of palladium metal supported on gold in the form of surface ensembles. The thermal annealing effects on the nanostructure and bimetal distribution of the catalyst are explored. The results emphasize the importance of catalyst structure on activity and the potential applications of metal-decorated metal catalysts for higher temperature reactions.
JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Physical
Che-Wei Chang, Jeffrey T. Miller
Summary: The temperature effect on propane dehydroaromatization pathways was investigated. Different temperature conditions lead to different selectivity towards the desired products. At high temperature, propene and BTX were the major products, while at mid temperature, gasoline-blending hydrocarbons were selectively produced. At low temperature, butanes were the main product.
APPLIED CATALYSIS A-GENERAL
(2022)
Article
Chemistry, Physical
Saurabh Ailawar, Anagha Hunoor, Dishari Basu, Benjamin Rudzinski, Laurence Burel, Jean-Marc M. Millet, Jeffrey T. Miller, Paul L. Edmiston, Umit S. Ozkan
Summary: In this study, the role of swellability and hydrophobicity of swellable organically modified silica (SOMS) in protecting palladium (Pd) during hydrodechlorination (HDC) of trichloroethylene (TCE) from deactivation by hydrochloric acid (HCl) is investigated. The results show that the extent of surface derivatization of SOMS directly affects its hydrophobicity, swellability, and surface area, which in turn influences the particle size, location, and atomic environment of Pd after impregnation. The study highlights the importance of hydrophobicity and swellability in obtaining high resistance to HCl during the HDC of TCE process.
JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Multidisciplinary
Mengmeng Wang, Xixi Meng, Zongsu Han, Wei Shi, Peng Cheng
Summary: Four phenoxy-bridged Dy2 complexes with different counter anions and lattice solvents were synthesized and their crystal structures were determined by X-ray crystallography. Magnetic susceptibility measurements revealed that these complexes all exhibit slow magnetic relaxation behavior with slight differences under a zero dc field. The crystal structure, magnetization dynamics, and influence of different counter anions and lattice solvents were analyzed, together with diamagnetic ion dilution experiments.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Yuyuan Xiao, Xiao-Kun Zhao, Tianpin Wu, Jeffrey T. Miller, Han-Shi Hu, Jun Li, Wenliang Huang, Paula L. Diaconescu
Summary: In this study, inverse-sandwich samarium and ytterbium biphenyl complexes were synthesized and their structures and interactions with potassium were investigated. Spectroscopic and computational studies revealed differences in bonding interactions with biphenyl between ytterbium and samarium ions.
