Search Results - "Tavares, Sérgio R"

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…”
Get full text

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…”
Get full text

Enhanced Polymer Crystallinity in Mixed-Matrix Membranes Induced by Metal-Organic Framework Nanosheets for Efficient CO 2 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…”
Get full text

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…”
Get full text

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…”
Get full text

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…”
Get full text

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…”
Get full text

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…”
Get full text

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…”
Get full text

The role of Zn2+ dopants in the acid-basic catalysis on MgO(001) surface: Ab initio simulations of the dissociative chemisorption of R-O-R′ and R-S-R′ (R, R′=H, CH3, C2H5) by Fonseca, Carla G., Tavares, Sérgio R., Soares, Carla V., daFonseca, Bruno G., Henrique, Fábio J.F.S., Vaiss, Viviane S., Souza, Wladmir F., Chiaro, Sandra S.X., Diniz, Renata, Leitão, Alexandre A.

“…Ab initio calculations were performed to study the effect of the Zn2+ dopant on the reactivity and the catalytic activity of the MgO(001) surface toward…”
Get full text

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…”
Get full text

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…”
Get full text

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…”
Get full text

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…”
Get full text

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…”
Get full text

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…”
Get full text

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…”
Get full text

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…”
Get full text

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−)…”
Get full text

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…”
Get full text