Search Results - "Tavares, Sergio R"

Van der Waals interactions and the properties of graphite and 2H-, 3R- and 1T-MoS2: A comparative study by Novais Antunes, Florence P., Vaiss, Viviane S., Tavares, Sérgio R., Capaz, Rodrigo B., Leitão, Alexandre A.

“…[Display omitted] •Ab initio calculations based on DFT was performed in order to explore the influence of van der Waals interactions on the properties of…”
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Investigation of benzophenone adsolubilized into Zn3Al-LDH intercalated with dodecylsulfate by DFT calculations by Nangoi, Inna M., Tavares, Sérgio R., Wypych, Fernando, Leitão, Alexandre A.

“…Adsolubilization of benzophenone into Zn3Al-layered double hydroxide intercalated with dodecylsulfate (DDS) was explored using simulations, based on density…”
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Ab Initio Study of Layered Double Hydroxides Containing Iron and Its Potential Use as Fertilizer by Moraes, Pedro Ivo R, Tavares, Sérgio R, Vaiss, Viviane S, Leitão, Alexandre A

“…Mg–Fe layered double hydroxides had their electronic structures calculated by ab initio density-functional theory with GGA, GGA spin polarized, and GGA+U with…”
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Investigation on sustainable phosphate release in agriculture: Structural and thermodynamic study of stability, dehydration and anionic exchange of Mg-Al-HPO4 layered double hydroxide by DFT calculations by Moraes, Pedro Ivo R., Tavares, Sérgio R., Vaiss, Viviane S., Leitão, Alexandre A.

“…This work is mainly focused on investigating the conformation of the interlayer HPO42− anions in a Mg-Al layered double hydroxide, as well as their…”
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Computational exploration of the structure, stability and adsorption properties of the ZIF-9 metal-organic framework by Tavares, Sérgio R., Ramsahye, Naseem, Maurin, Guillaume, Leitão, Alexandre A.

“…Density Functional Theory calculations were performed in order to characterize the structural and spectroscopic features of ZIF-9 and to explore its adsorption…”
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Similarities between Zinc Hydroxide Chloride Monohydrate and Its Dehydrated Form: A Theoretical Study of Their Structures and Anionic Exchange Properties by Tavares, Sérgio R, Vaiss, Viviane S, Wypych, Fernando, Leitão, Alexandre A

“…The electronic structures of zinc hydroxide chloride monohydrate (ZHC) and its dehydrated form were calculated by ab initio density functional theory…”
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Ab initio simulations of the intercalation of iron(III) porphyrinates in Zn2Al-LDH: Structural analysis and evaluation of their basic and acid sites by Tavares, Sérgio R., Nakagaki, Shirley, Wypych, Fernando, Leitão, Alexandre A.

“…Density functional theory (DFT) calculations were performed to study the interaction between three dehydrated porphyrinates anions after the intercalation…”
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Polymer Infiltration into Metal–Organic Frameworks in Mixed-Matrix Membranes Detected in Situ by NMR by Duan, Pu, Moreton, Jessica C, Tavares, Sergio R, Semino, Rocio, Maurin, Guillaume, Cohen, Seth M, Schmidt-Rohr, Klaus

“…Solid-state NMR has been used to study mixed-matrix membranes (MMMs) prepared with a metal–organic framework (MOF, UiO-66) and two different high molecular…”
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Tuning Cellular Biological Functions Through the Controlled Release of NO from a Porous Ti‐MOF by Pinto, Rosana V., Wang, Sujing, Tavares, Sergio R., Pires, João, Antunes, Fernando, Vimont, Alexandre, Clet, Guillaume, Daturi, Marco, Maurin, Guillaume, Serre, Christian, Pinto, Moisés L.

“…Materials for the controlled release of nitric oxide (NO) are of interest for therapeutic applications. However, to date, many suffer from toxicity and…”
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Porous Organic Polymers for Efficient and Selective SO2 Capture from CO2‐rich Flue Gas by Jia, Jiangtao, Bhatt, Prashant M., Tavares, Sergio R., Abou‐Hamad, Edy, Belmabkhout, Youssef, Jiang, Hao, Mallick, Arijit, Parvatkar, Prakash T., Maurin, Guillaume, Eddaoudi, Mohamed

“…The quest for effective technologies to reduce SO2 pollution is crucial due to its adverse effects on the environment and human health. Markedly, removing a…”
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Porous Organic Polymers for Efficient and Selective SO 2 Capture from CO 2 -rich Flue Gas by Jia, Jiangtao, Bhatt, Prashant M, Tavares, Sergio R, Abou-Hamad, Edy, Belmabkhout, Youssef, Jiang, Hao, Mallick, Arijit, Parvatkar, Prakash T, Maurin, Guillaume, Eddaoudi, Mohamed

“…The quest for effective technologies to reduce SO pollution is crucial due to its adverse effects on the environment and human health. Markedly, removing a ppm…”
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DFT study of the intercalation of layered double hydroxides and layered hydroxide salts with dodecylsulfate and dodecylbenzene sulfonate: Exfoliation and hydration properties by Tavares, Sérgio R., Wypych, Fernando, Leitão, Alexandre A.

“…DFT calculations were performed for the simulation of the intercalations of Zn2Al-layered double hydroxide and Zn-layered hydroxide salts with dodecylsulfate…”
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Computational exploration of the anion exchange on the basal surface of layered double hydroxides by molecular dynamics by Tavares, Sergio R., Haddad, Juliana F.S., Ivo R. Moraes, Pedro, Leitão, Alexandre A.

“…[Display omitted] •Molecular dynamics simulations were performed for the investigation of anion exchange of LDH.•The structures of the exfoliated materials…”
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Enhanced Polymer Crystallinity in Mixed-Matrix Membranes Induced by Metal–Organic Framework Nanosheets for Efficient CO2 Capture by Cheng, Youdong, Tavares, Sérgio R, Doherty, Cara M, Ying, Yunpan, Sarnello, Erik, Maurin, Guillaume, Hill, Matthew R, Li, Tao, Zhao, Dan

“…The design and fabrication of novel mixed-matrix membranes (MMMs) with simultaneously enhanced gas permeability and selectivity are highly sought for the…”
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Novel 2D materials from exfoliation of layered hydroxide salts: A theoretical study by Tavares, Sergio R., Moraes, Pedro Ivo R., Capaz, Rodrigo B., Leitão, Alexandre A.

“…Using density functional theory (DFT), we theoretically investigated the electronic and structural properties of monolayer and few-layer 2D materials obtained…”
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Adsorption of an iron(III)porphyrin onto a 2:1 Zn/Al-CO3 layered double hydroxide and its use as an oxidation catalyst with different counter ions: An experimental and DFT study by Tavares, Sérgio R., Carvalho, Charles, Mantovani, Karen M., Wypych, Fernando, Nakagaki, Shirley, Leitão, Alexandre A.

“…DFT calculations were employed in order to gain insight about the mechanism of the oxidation reaction catalyzed by anionic iron(III) porphyrin ([Fe(TSPP)Cl]4−)…”
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Porous Organic Polymers for Efficient and Selective SO2 Capture from CO2‐rich Flue Gas by Jia, Jiangtao, Bhatt, Prashant M., Tavares, Sergio R., Abou‐Hamad, Edy, Belmabkhout, Youssef, Jiang, Hao, Mallick, Arijit, Parvatkar, Prakash T., Maurin, Guillaume, Eddaoudi, Mohamed

“…The quest for effective technologies to reduce SO2 pollution is crucial due to its adverse effects on the environment and human health. Markedly, removing a…”
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Intercalation of indigo carmine anions into zinc hydroxide salt: A novel alternative blue pigment by Maruyama, Swami A., Tavares, Sérgio R., Leitão, Alexandre A., Wypych, Fernando

“…Zinc layered hydroxide salt was intercalated with indigo carmine (IC) anions, transforming a soluble dye into an insoluble pigment. The obtained material was…”
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Computational Studies of MoS2 Nanotubes for Hydrodesulfurization by Haddad, Juliana F. S, Tavares, Sérgio R, Chiaro, Sandra S. X, Souza, Wladmir F, Leitão, Alexandre A

“…Due to environmental restrictions that are increasingly severe, elimination of sulfur from petroleum feedstocks is necessary. MoS2 NTs have several…”
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DFT-based calculations of the adsorptions of acetic acid, triacetin, methanol and the alkoxide formation on the surfaces of zinc acetate by Tavares, Sérgio R., Wypych, Fernando, Leitão, Alexandre A.

“…[Display omitted] •DFT calculations were performed for two surfaces of zinc acetate.•PDOS analysis showed the acid sites of these surfaces.•Adsorption energies…”
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