Article
Chemistry, Physical
Shilin Zhao, Yuchen Wang, Xingyu Xie, Xiaoshuo Liu, Yiren Liao, Hanzi Liu, Zhiqiang Sun
Summary: This study systematically investigated the adsorption of As2O3 on metal oxide surfaces using DFT calculation. The results showed that the adsorption abilities of different metal oxides varied, and SO2 competed for active adsorption sites. Additionally, pre-adsorbed SO2 decreased the adsorption activity of As2O3.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Oualid Alioui, Saber Gueddida, Yacine Benguerba, Sebastien Lebegue, Michael Badawi
Summary: The structural, electronic and magnetic properties of Nip@a-Al2O3(0001) systems with different cluster sizes were studied using density functional theory. The interactions between nickel clusters and the a-Al2O3(0001) surface were investigated through grafting energies, Bader charges and DOS analysis. The adsorption performances of these materials towards CH4, CO2, CO, H2 gases were evaluated, revealing promising prospects for the purification of methane and storage/utilization of CO2.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Qianyu Guo, Baikang Zhu, Zhouhao Zhu, Mengshan Chen, Jian Guo
Summary: This study optimized the geometric structure and electronic properties of intrinsic Ti3C2 and Cu-, Pt-, Co-, Si-, F-, Cl-, or Br-doped Ti3C2 based on the generalized gradient approximation of density functional theory, and calculated the adsorption process of HCHO on the surface of these materials. The results showed that cationic doping enhanced the adsorption activity of the substrate for formaldehyde, while anionic doping generally reduced the formaldehyde adsorption activity. Si-doping significantly improved the adsorption capacity of Ti3C2 for formaldehyde.
Article
Chemistry, Physical
Wenxin Zhu, Xiong Chang, Ding Ding, Changsong Zhou, Hao Wu, Zhen Zhang, Hongmin Yang, Lushi Sun, Yaming Zhou
Summary: The study found that the presence of UIO-66 can enhance the removal of formaldehyde and benzene with the coordination of gaseous H2O2, providing theoretical guidance for the purification of organic pollutants.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Alexis Sangnier, Eric Genty, Mathilde Iachella, Philippe Sautet, Pascal Raybaud, Mickael Matrat, Christophe Dujardin, Celine Chizallet
Summary: The study investigates the adsorption modes and strength of CO on platinum catalysts supported on gamma-Al2O3, revealing that CO primarily occupies top sites on supported Pt clusters. Compared to Pt(111), CO coverage is higher on supported Pt clusters and cluster reconstruction is observed at high coverage.
Article
Materials Science, Multidisciplinary
Chao Gu, Ziyu Lyu, Xin Liu, Yanping Bao, Hong Li, Wei Kang, Jianhua Chu, Junhe Lian
Summary: This study uses in-situ experiments and density functional theory calculations to reveal the differences in adsorption phenomena between Al2O3 inclusions and different-sized CaO particles. It is found that smaller CaO particles have higher adsorption speed and bond strength with Al2O3. Chemical adsorption of CaO roughens the surface of Al2O3, encouraging more Ca atoms to participate in adsorption and accelerating the process. These findings provide new insights into inclusion modification reactions in nano-scale liquid steel and create opportunities for the application of nano-materials in high-efficiency smelting.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
JingCheng Xu, YuXian Wang, Jie Lu, XiuMei Li, XianYing Wang, JunHe Yang
Summary: This work presents density functional calculations of Pt clusters on gamma-graphyne and their catalytic activity in CO oxidation, revealing that Pt-4/gamma-graphyne catalyst shows similar performance to Pt Single-Atom Catalysts. The study enhances understanding of the catalytic behaviors of metal clusters adsorbed on graphyne.
Article
Engineering, Environmental
Hyunwook Kim, Hyeonjung Jung, Jeong Woo Han, Ki Bong Lee
Summary: By coimpregnating γ-Al2O3 with Cu and Ba, the NOx storage and adsorbent regeneration at low temperatures were enhanced. Experimental and theoretical results confirmed that the Cu/Ba-coimpregnated adsorbent exhibited superior NOx storage and regeneration compared to traditional Ba-containing LNT adsorbents.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Masoud Shahrokhi, Celine Chizallet, David Loffreda, Pascal Raybaud
Summary: Understanding the structure and properties of gamma-Al2O3 supported platinum-tin catalysts in oxidizing conditions is important for catalytic reactions. The study used density functional theory calculations and ab initio molecular dynamics simulations to investigate the adsorption sites of oxygen atoms on a Pt10Sn3/gamma-Al2O3(100) cluster model. The results showed that the cluster exhibited enhanced oxygen adsorption compared to the Pt3Sn(111) surface, and the oxidation of the clusters was primarily influenced by the size effect rather than alloying effect.
Article
Chemistry, Physical
Sai Praneet Batchu, Hsuan-Lan Wang, Weiqi Chen, Weiqing Zheng, Stavros Caratzoulas, Raul F. Lobo, Dionisios G. Vlachos
Summary: Density functional theory calculations and microkinetic analysis were used to investigate the efficacy of Ga-modified gamma-Al2O3 (110) surfaces for the catalytic dehydrogenation of ethane and the synergy between Ga and Al sites. It was found that doped Ga sites exhibited significantly higher catalytic activity compared to grafted Ga sites, and an increase in surface water interfered with the synergy between Al and Ga sites.
Article
Engineering, Chemical
Ran Ran, Senlin Deng, Guoliang Zhang, Gongying Wang, Chunshan Li
Summary: A new industrial catalyst has been developed that allows for control of the distribution of active components through adjusting the preparation conditions, providing valuable process parameters for industrial production of catalysts.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Environmental
Pengbo Hu, Qiyu Weng, Duanle Li, Tao Lv, Shujuan Wang, Yuqun Zhuo
Summary: This study theoretically investigated the effects of flue gas constituents on As2O3 adsorption on γ-Al2O3 surface using DFT, finding that O2 converts most physisorption structures to chemisorption structures and the differences in stable adsorption structures of O2, H2O, SO2, and CO2 are the main factors affecting the positions and quantities of As2O3 physisorption structures. This research provides valuable information for enhancing the capture capacities of γ-Al2O3 in actual flue gas environments.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Physical
Xintong Zhou, Yuhong Zhang, Jiaxin Wang
Summary: In this study, the redispersion of Pt on the gamma-Al2O3 surface was investigated using molecular simulation based on density functional theory (DFT). The addition of HCl was found to be helpful in both the evaporation and capture processes, leading to a thermodynamically favored redispersion.
APPLIED SURFACE SCIENCE
(2021)
Article
Biochemistry & Molecular Biology
Leticia M. Prates, Jose W. De M. Carneiro, Mauricio T. De M. Cruz
Summary: The study investigates the effects of metal-support and metal-metal interactions on catalyst performance using density functional theory. The results demonstrate the occurrence of electronic metal-support interaction, which promotes charge transfer and electronic redistribution, weakening the metal-metal interaction. Additionally, the interaction favors nucleation of a fifth palladium atom and molecular adsorption.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Materials Science, Ceramics
Meicheng Zhao, Linnu Lu, Yong Tao, Yongjia He, Fazhou Wang, Wenqin Zhang, Shuguang Hu
Summary: This study investigates the adsorption of carbonic acid and water molecules on the (010) surface of gamma-C2S at an atomic scale using density functional theory (DFT) and ab initio molecular dynamics. The results provide new insights into the mechanism of carbonation on the surface of gamma-C2S, highlighting the strong interactions between H2CO3 and gamma-C2S surface. Adsorption of the carbonic acid molecule is found to be more favorable than that of the water molecule, indicating that it may play a crucial role in the carbonation process.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Chemistry, Physical
Raul Fuentes-Azcatl, Gabriel J. C. Araujo, Tuanan C. Lourenco, Caue T. O. G. Costa, Jose Walkimar de M. Carneiro, Luciano T. Costa
Summary: This study investigated the thermodynamic, dynamic, and dielectric properties of water mixtures with ionic liquids using molecular dynamics simulations. The results revealed a phase separation previously reported by experimental data and provided insights into why the ionic liquid behaves hydrophobic.
THEORETICAL CHEMISTRY ACCOUNTS
(2021)
Article
Chemistry, Multidisciplinary
Thiago C. dos Santos, Rafael C. Mancera, Marcus V. J. Rocha, Aline F. M. da Silva, Isabelle O. Furtado, Jade Barreto, Fernando Stavale, Braulio S. Archanjo, Jose Walkimar de M. Carneiro, Luciano T. Costa, Celia M. Ronconi
Summary: Investigations on the adsorptions of carbon dioxide and hydrogen on nitrogen-doped porous graphene revealed high adsorption capacities under high-pressure conditions, with the inclusion of nitrogen atoms in the graphene structure enhancing the polarization of Frontier Molecular Orbitals and increasing interaction energy.
JOURNAL OF CO2 UTILIZATION
(2021)
Article
Chemistry, Medicinal
Barbara C. Lemos, Regina Westphal, Eclair Venturini Filho, Rodolfo G. Fiorot, Jose Walkimar M. Carneiro, Anne Caroline C. Gomes, Celina J. Guimaraes, Fatima C. E. de Oliveira, Pedro Mikael S. Costa, Claudia Pessoa, Sandro J. Greco
Summary: Ten enamine naphthoquinones were synthesized with yields ranging from 43 to 76%, and were screened for antiproliferative activities against human cancer cell lines. Compounds bearing picolylamine and quinoline moieties showed the highest activities, potentially acting as anticancer molecules by inhibiting topoisomerase-II and thymidylate synthase, as suggested by in silico evaluations and Molecular Docking simulations.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Maicon Delarmelina, Jose Walkimar de M. Carneiro, C. Richard A. Catlow, Michael Buhl
Summary: New naphtho[2,1,8,7-klmn]xanthene and benzo[kl]xanthene-based intramolecular phosphane-borane frustrated Lewis pairs (FLPs) were studied for catalyzed H-2 activation and CO2 hydrogenation processes. According to DFT predictions, the presence of rigid scaffolds and increased P···B distances in the investigated FLPs significantly reduced the energy barrier for CO2 hydrogenation and minimized the energy differences between the transition states for H-2 activation and CO2 hydrogenation, making both processes feasible under relatively mild experimental conditions.
CATALYSIS COMMUNICATIONS
(2022)
Article
Agriculture, Multidisciplinary
Lorena L. Mendes, Jodieh O. S. Varejao, Jose Antonio de Souza, Jose Walkimar de M. Carneiro, Ana K. S. M. Valdo, Felipe T. Martins, Bruno W. Ferreira, Robert W. Barreto, Toshik da Silva, Markus Kohlhoff, Eduardo J. Pilau, Eduardo V. V. Varejao
Summary: Experimental findings indicated that the presence of bulky substituents at the ortho position of a benzene ring hindered the synthesis of 2,5-DKPs, while bromine as a leaving group was more effective than chlorine in lowering the activation enthalpy for cyclization step, promoting the formation of 2,5-DKPs.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Lucas H. Martorano, Jordana T. Brito, Ana Carolina F. de Albuquerque, Carlos Magno Rocha Ribeiro, Rodolfo Goetze Fiorot, Jose Walkimar de Mesquita Carneiro, Fabio Luiz Paranhos Costa, Alessandra L. Valverde, Fernando Martins dos Santos Junior
Summary: The structural elucidation of natural products has undergone a revolution with the use of modern spectroscopic methods, but the problem of mischaracterization remains, especially with substances containing multiple stereogenic centers. Efforts have been made towards developing quantum chemical calculations that accurately simulate NMR parameters for a more precise spectral interpretation.
MAGNETIC RESONANCE IN CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Ian Felipe Sousa Reis, Jailton Romao Viana, Joao Gomes de Oliveira Neto, Stanislav R. Stoyanov, Jose Walkimar de M. Carneiro, Mateus Ribeiro Lage, Adenilson Oliveira dos Santos
Summary: Nonlinear optical materials, such as semi-organic crystals, have garnered interest for their potential applications in information storage and communications. The synthesis and characterization of a semi-organic crystal of L-histidine and hydrofluoric acid have shown promising thermal stability, making it suitable for nonlinear optical applications in optical sensing and communication systems. Experimental results, along with computational analysis, confirm the ionic association and thermal stability of the L-histidine bis(fluoride) crystal at 191 degrees C.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Biochemistry & Molecular Biology
Ana Carolina F. de Albuquerque, Guilherme S. Correa, Gustavo T. Albuquerque, Fabio Luiz P. Costa, Luciano T. Costa, Mateus R. Lage, Jose Walkimar de M. Carneiro, Fernando Martins dos S. Junior
Summary: Plants from the Garcinia genus are widely used for their therapeutic properties. Among the various metabolites isolated from this genus, the tetraprenylated benzophenone 7-epi-clusianone stands out for its diverse biological activities. However, the existence of multiple tautomeric forms of this compound and their prevalence in different solvents have been a topic of debate. In this study, the statistical DP4+ method was employed to confirm that the B and C tautomeric forms of 7-epi-clusianone are the most prevalent in the experimental conditions, using C-13 and H-1 NMR chemical shift calculations.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Multidisciplinary
Dora C. S. Costa, Luana da S. M. Forezi, Milena D. Lessa, Maicon Delarmelina, Beatriz V. A. Matuck, Maria Clara R. Freitas, Vitor F. Ferreira, Jackson A. L. de C. Resende, Jose Walkimar de M. Carneiro, Fernando de C. da Silva
Summary: A stereoselective and base-free Heck coupling between 1,4-naphthoquinone and 1H-1,2,3-triazole derivatives was reported for the first time. This study demonstrates that the use of an additional base is unnecessary for the synthesis of naphthoquinone-triazole conjugates. The reaction mechanism and substituent effects were also discussed in this work.
Article
Biochemistry & Molecular Biology
Renata Dalmaschio Daltoe, Leticia Batista Azevedo Rangel, Maicon Delarmelina, Klesia Pirola Madeira, Marcella Leite Porto, Silvana Santos Meirelles, Isabella dos Santos Guimaraes, Eclair Venturini Filho, Alan Reinke Pereira, Rafael de Queiroz Ferreira, Gabriel Fernandes Souza dos Santos, Izabela de Franca Schaffel, Jose Walkimar de Mesquita Carneiro, Artur M. S. Silva, Sandro Jose Greco
Summary: In this study, eight naphthoquinone derivatives were synthesized using easy, fast, and low-cost methodologies. The most cytotoxic compounds were derivatives 3-5, which showed high potential for ROS production and induced apoptosis in cancer cells. Compound 5 was found to have inhibitory ability against pERK expression.
CHEMISTRY & BIODIVERSITY
(2023)
Article
Chemistry, Applied
Amanda R. P. Costa, Karine N. de Andrade, Micaeli L. S. Moreira, Vanessa G. Oliveira, Jose W. M. Carneiro, Fernanda da C. S. Boechat, Maria C. B. V. de Souza, Rodolfo G. Fiorot, Rodolfo I. Teixeira, Nanci C. de Lucas, Pedro N. Batalha
Summary: This study investigated the photophysical properties of a family of 3-acyl-6-amino-4-quinolone derivatives and revealed changes in their optical behavior in acidic conditions, showing increased emissive response and redshift. These changes were highly sensitive to proton concentrations and the presence of intra- or intermolecular hydrogen bonding had a major impact on their sensing behavior.
Article
Biochemistry & Molecular Biology
Leticia M. Prates, Jose W. De M. Carneiro, Mauricio T. De M. Cruz
Summary: The study investigates the effects of metal-support and metal-metal interactions on catalyst performance using density functional theory. The results demonstrate the occurrence of electronic metal-support interaction, which promotes charge transfer and electronic redistribution, weakening the metal-metal interaction. Additionally, the interaction favors nucleation of a fifth palladium atom and molecular adsorption.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Organic
Karine N. N. de Andrade, Lucas H. H. Martorano, Guilherme S. S. Correa, Fernando M. M. dos Santos Jr, Jose Walkimar de M. Carneiro, Ana Carolina F. de Albuquerque, Anne Caroline C. Gomes, Rodolfo G. G. Fiorot
Summary: C-Glycosyl-flavonoids are natural products with diverse biological applications, exhibiting rotational isomerism. The reasons for this phenomenon, which is characterized by NMR signal duplication, remain unclear. In this study, a DFT investigation was conducted to elucidate the origins of rotational isomerism in a set of C-glycosyl-flavonoids. The results revealed that the rotation around the sugar-aglycone bond at the 8-C position of the flavonoid backbone has the highest energetic barrier. By simulating solvent molecules explicitly, it was found that flavonoid-solvent interactions play a crucial role in NMR signal duplication.
ORGANIC CHEMISTRY FRONTIERS
(2023)
Review
Chemistry, Multidisciplinary
Karine N. de Andrade, Jose Renato D. Fajardo, Caio A. Leal, Jose Walkimar M. Carneiro, Rodolfo G. Fiorot
Summary: Understanding reaction mechanisms is crucial for optimizing chemical reactions. Experimentalists use suitable mechanistic proposals to choose experimental conditions, design synthetic routes, and avoid competing reactions. Computational chemistry has become an important tool for collaboration between experimentalists and theoretical chemists, providing alternative paths to help experimentalists solve their problems.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
(2023)
Review
Chemistry, Organic
Fabio L. P. Costa, Ana C. F. de Albuquerque, Rodolfo G. Fiorot, Luciano M. Liao, Lucas H. Martorano, Gunar V. S. Mota, Alessandra L. Valverde, Jose W. M. Carneiro, Fernando M. dos Santos Junior
Summary: Research on calculating NMR parameters for natural products started in the early 2000s and has made significant advancements in precision and accessibility. Recent studies have focused on overcoming challenges in quantum chemical calculations and exploring the application of new techniques and tools in this field.
ORGANIC CHEMISTRY FRONTIERS
(2021)