Results 111 to 120 of about 196,444 (313)

Localized Structural and Electronic Perturbations Induced by Mono-Vacancy in MgH₂: A Comprehensive First-Principles Investigation

Crystals
In the pursuit of sustainable energy, magnesium hydride (MgH2) stands out as a promising candidate for hydrogen storage due to its high capacity. Nevertheless, its high thermodynamic stability necessitates elevated operating temperatures, thereby ...
Lei Bao, Jun Shi, Qichi Le
doaj   +1 more source

On Low-Barrier Hydrogen Bonds and Enzyme Catalysis [PDF]

Science, 1995
A, Warshel, A, Papazyan, P A, Kollman
openaire   +2 more sources

Nanofillers Reinforcing Biopolymer Composites for Sustainable Food Packaging Applications: A State‐of‐the‐Art Review

Advanced Functional Materials, EarlyView.
Biopolymers are sustainable, biodegradable alternatives to petroleum‐based plastics for food packaging. Its adoption is often limited by poor mechanical strength, barrier properties, and improved thermal stability through the incorporation of nanofillers.
Himakshi Baishya, Joydeep Dutta, Santosh Kumar   +2 more
wiley   +1 more source

Effect of TiO₂ Content on the Corrosion and Thermal Resistance of Plasma-Sprayed Al₂O₃-TiO₂ Coatings

Crystals
Modern industrial systems and biomass-fired furnaces require surface treatments that can withstand aggressive chemical, thermal, and corrosive environments.
Viktorija Grigaitienė, Liutauras Marcinauskas, Airingas Šuopys, Romualdas Kėželis, Egidijus Griškonis   +4 more
doaj   +1 more source

Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge by dihydrogen: a first-principles study

, 2011
We present the results of DFT calculations of free energy profiles along the reaction pathways starting from 50% coverage of MoS2 M-edge and 100% coverage of S-edge by sulfur, and leading to 37% coverage, i.e.
Prodhomme, Pierre-Yves, Raybaud, Pascal, Toulhoat, Hervé   +2 more
core   +1 more source

A theoretical study on the electronic structure of PYP chromophore in low barrier hydrogen bonding model [PDF]

, 2013
Kenji Hirano, Hirofumi Sato
openalex   +1 more source

A New Low-Barrier Hydrogen Bond System: Free-Base Corrole Anion [PDF]

, 2023
Arup Tarai, Jyoti Prakash Mallick, Pranjali Singh, Jeanet Conradie, Sanjib Kar, Abhik Ghosh   +5 more
openalex   +1 more source

Enhancing CoFe Catalysts with V2CTX MXene‐Derived Materials for Anion Exchange Membrane Electrolyzers

Advanced Functional Materials, EarlyView.
MXene dervied CoFe composites show increased initial Oxygen Evolution Reaction (OER) activity compared to the pure CoFe and MXene in an Anion Exchange Membrane device. Vanadium vacancies in the MXene plays a role in increased OER activity and hinders Fe leaching in the AEM device over using the pure V2C MXene as a support material for the CoFe ...
Can Kaplan, Karuppasamy Dharmaraj, Thorsten Schultz, Leiqiang Qin, Ningjun Chen, Danielle A. Douglas‐Henry, Bastian Schmiedecke, Merve Buldu‐Akturk, Axel Zuber, Iris Dorbandt, Maximilian Reinhardt, Yael Rodriguez‐Ayllon, Yan Lu, Valeria Nicolosi, Norbert Koch, Johanna Rosen, Michelle P. Browne   +16 more
wiley   +1 more source

High-performance hydrogen energy generation via innovative metal-organic framework catalysts and integrated system design

Scientific Reports
Hydrogen energy generation faces challenges in efficiency and economic viability due to reliance on scarce noble metal catalysts. This study aimed to develop platinum-doped nickel-iron metal-organic framework (Pt-NiFe-MOF) catalysts with controlled metal
Kenzhebatyr Zh. Bekmyrza, Kairat A. Kuterbekov, Asset M. Kabyshev, Marzhan M. Kubenova, Aliya A. Baratova, Nursultan Aidarbekov, Mesfin Diro Chaka, Natei Ermias Benti   +7 more
doaj   +1 more source

Cobalt-Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water II: Mechanism from First Principles

, 2010
We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst.
Leung, Kevin, Medforth, Craig J., Nielsen, Ida M. B., Sai, Na, Shelnutt, J. A.   +4 more
core   +1 more source