scholarly journals Aquaporin-like water transport in nanoporous crystalline layered carbon nitride

2020 ◽  
Vol 6 (39) ◽  
pp. eabb6011
Author(s):  
Fabrizia Foglia ◽  
Adam J. Clancy ◽  
Jasper Berry-Gair ◽  
Karolina Lisowska ◽  
Martin C. Wilding ◽  
...  
Keyword(s):  
First Principles ◽  
High Performance ◽  
Carbon Nitride ◽  
Nanoporous Materials ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Hydrogen Bonding Interactions ◽  
Rapid Transport ◽  
Pass Through ◽  
Aquaporin Channels

Designing next-generation fuel cell and filtration devices requires the development of nanoporous materials that allow rapid and reversible uptake and directed transport of water molecules. Here, we combine neutron spectroscopy and first-principles calculations to demonstrate rapid transport of molecular H2O through nanometer-sized voids ordered within the layers of crystalline carbon nitride with a polytriazine imide structure. The transport mechanism involves a sequence of molecular orientation reversals directed by hydrogen-bonding interactions as the neutral molecules traverse the interlayer gap and pass through the intralayer voids that show similarities with the transport of water through transmembrane aquaporin channels in biological systems. The results suggest that nanoporous layered carbon nitrides can be useful for developing high-performance membranes.

scholarly journals Computational screening of phosphite derivatives as high-performance additives in high-voltage Li-ion batteries

RSC Advances ◽  
2017 ◽  
Vol 7 (32) ◽  
pp. 20049-20056 ◽  
Author(s):  
Young-Kyu Han ◽  
Jaeik Yoo ◽  
Taeeun Yim
Keyword(s):  
High Voltage ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Computational Screening ◽  
Screening Protocol ◽  
Li Ion ◽  
Performance Additives ◽  
Additive Materials

We presented a computational screening protocol for the efficient development of cathode-electrolyte interphase (CEI)-forming additive materialsviathe first-principles calculations.

Theoretical search for high-performance thermoelectric donor–acceptor copolymers: the role of super-exchange couplings

2020 ◽  
Vol 8 (41) ◽  
pp. 21852-21861
Author(s):  
Xue Yong ◽  
Gang Wu ◽  
Wen Shi ◽  
Zicong Marvin Wong ◽  
Tianqi Deng ◽  
...  
Keyword(s):  
Effective Mass ◽  
Power Factor ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Thermoelectric Power Factor ◽  
Hole Effective Mass ◽  
Donor Acceptor ◽  
Weak Electron

First-principles calculations of a series of representing D–A copolymers demonstrated the strong Super-Exchange couplings induce not only small hole effective mass but also weak electron-phonon couplings, and eventually high thermoelectric power factor.

Unraveling the mechanisms of S-doped carbon nitride for photocatalytic oxygen reduction to H2O2

2020 ◽  
Vol 22 (37) ◽  
pp. 21099-21107
Author(s):  
Yawen Tong ◽  
Changgeng Wei ◽  
Yi Li ◽  
Yongfan Zhang ◽  
Wei Lin
Keyword(s):  
Oxygen Reduction ◽  
First Principles ◽  
Carbon Nitride ◽  
First Principles Calculations ◽  
Oxygen Photoreduction

First-principles calculations reveal the mechanisms of thermodynamically feasible process for the selective oxygen photoreduction to H2O2 in the S-doped melon-based carbon nitride.

scholarly journals Engineering Graphene Oxide/Water Interface from First Principles to Experiments for Electrostatic Protective Composites

Polymers ◽  
2020 ◽  
Vol 12 (7) ◽  
pp. 1596
Author(s):  
Luca Valentini ◽  
Silvia Bittolo Bon ◽  
Giacomo Giorgi
Keyword(s):  
Graphene Oxide ◽  
First Principles ◽  
Composite Fiber ◽  
Water Molecules ◽  
Liquid Droplets ◽  
First Principles Calculations ◽  
Voltage Output ◽  
Global Spread ◽  
Protective Fabrics ◽  
Airborne Viruses

From the global spread of COVID-19 we learned that SARS-CoV-2 virus can be transmitted via respiratory liquid droplets. In this study, we performed first-principles calculations suggesting that water molecules once in contact with the graphene oxide (GO) layer interact with its functional groups, therefore, developing an electric field induced by the heterostructure formation. Experiments on GO polymer composite film supports the theoretical findings, showing that the interaction with water aerosol generates a voltage output signal of up to −2 V. We then developed an electrostatic composite fiber by the coagulation method mixing GO with poly(methyl methacrylate) (PMMA). These findings could be used to design protective fabrics with antiviral activity against negatively charged spike proteins of airborne viruses.

Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments

2017 ◽  
Vol 19 (45) ◽  
pp. 30740-30748 ◽  
Author(s):  
M. A. Belyanchikov ◽  
E. S. Zhukova ◽  
S. Tretiak ◽  
A. Zhugayevych ◽  
M. Dressel ◽  
...  
Keyword(s):  
Optical Spectroscopy ◽  
First Principles ◽  
Comprehensive Analysis ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Confined Water ◽  
Vibrational States

Using the DFT approach and optical spectroscopy, we provide a comprehensive analysis of IR excitation of water molecules confined in beryl nanopores.

Mechanical and electronic properties of graphitic carbon nitride sheet: First-principles calculations

2016 ◽  
Vol 248 ◽  
pp. 144-150 ◽  
Author(s):  
Yusuf Zuntu Abdullahi ◽  
Tiem Leong Yoon ◽  
Mohd Mahadi Halim ◽  
Md. Roslan Hashim ◽  
Thong Leng Lim
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
First Principles Calculations

scholarly journals Electronic structure and thermal conductance of the MASnI3/Bi2Te3 interface: a first-principles study

2022 ◽  
Vol 12 (1) ◽  
Author(s):  
Masayuki Morimoto ◽  
Shoya Kawano ◽  
Shotaro Miyamoto ◽  
Koji Miyazaki ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Composite Material ◽  
First Principles ◽  
High Performance ◽  
Thermal Conductance ◽  
Electronic States ◽  
Interface Structure ◽  
First Principles Calculations ◽  
Interfacial Thermal Conductance ◽  
Interface Structures

AbstractTo develop high-performance thermoelectric devices that can be created using printing technology, the interface of a composite material composed of MASnI3 and Bi2Te3, which individually show excellent thermoelectric performance, was studied based on first-principles calculations. The structural stability, electronic state, and interfacial thermal conductance of the interface between Bi2Te3 and MASnI3 were evaluated. Among the interface structure models, we found stable interface structures and revealed their specific electronic states. Around the Fermi energy, the interface structures with TeII and Bi terminations exhibited interface levels attributed to the overlapping electron densities for Bi2Te3 and MASnI3 at the interface. Calculation of the interfacial thermal conductance using the diffuse mismatch model suggested that construction of the interface between Bi2Te3 and MASnI3 could reduce the thermal conductivity. The obtained value was similar to the experimental value for the inorganic/organic interface.

A two-dimensional GeSe/SnSe heterostructure for high performance thin-film solar cells

2019 ◽  
Vol 7 (18) ◽  
pp. 11265-11271 ◽  
Author(s):  
Yuliang Mao ◽  
Congsheng Xu ◽  
Jianmei Yuan ◽  
Hongquan Zhao
Keyword(s):  
First Principles ◽  
High Performance ◽  
Band Alignment ◽  
Thin Film Solar Cells ◽  
Photoelectric Conversion Efficiency ◽  
Type Ii ◽  
First Principles Calculations ◽  
Photoelectric Conversion ◽  
Direct Band Gap ◽  
Direct Band

Based on first-principles calculations, we demonstrated that a GeSe/SnSe heterostructure has a type-II band alignment and a direct band gap. The predicted photoelectric conversion efficiency (PCE) for the GeSe/SnSe heterostructure reaches 21.47%.

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