Results 81 to 90 of about 531,389 (296)

Quantum oscillations in adsorption energetics of atomic oxygen on Pb(111) ultrathin films: A density-functional theory study

, 2011
Using first-principles calculations, we have systematically studied the quantum size effects of ultrathin Pb(111) films on the adsorption energies and diffusion energy barriers of oxygen atoms.
Bo Sun, Henrich V. E., Ping Zhang, Wenchuan Wang, Wyckoff R. W. G., Xiaohong Shao, Yu Yang, Ziyu Hu   +7 more
core   +1 more source

Rational Fine‐Tuning of MOF Pore Metrics: Enhanced SO2 Capture and Sensing with Optimal Multi‐Site Interactions

Advanced Functional Materials, EarlyView.
A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing, Abdulrahman Mohabbat, István Boldog, Jens Möllmer, Marcus Lange, Yulyan Haiduk, Tobias Heinen, Vladimir Pankov, Oliver Weingart, Christoph Janiak   +9 more
wiley   +1 more source

Interfacial Model and Characterization for Nanoscale ReB2/TaN Multilayers at Desired Modulation Period and Ratios: First-Principles Calculations and Experimental Investigations

Nanomaterials, 2018
The interfacial structure of ReB2/TaN multilayers at varied modulation periods (Λ) and modulation ratios (tReB2:tTaN) was investigated using key experiments combined with first-principles calculations.
Shangxiao Jin, Dejun Li
doaj   +1 more source

Biodegradable and Recyclable Luminescent Mixed‐Matrix‐Membranes, Hydrogels, and Cryogels based on Nanoscale Metal‐Organic Frameworks and Biopolymers

Advanced Functional Materials, EarlyView.
The study presents biodegradable and recyclable mixed‐matrix membranes (MMMs), hydrogels, and cryogels using luminescent nanoscale metal‐organic frameworks (nMOFs) and biopolymers. These bio‐nMOF‐MMMs combine europium‐based nMOFs as probes for the status of the materials with the biopolymers agar and gelatine and present alternatives to conventional ...
Moritz Maxeiner, Julian Burkhart, Kateryna Borysova, Chiara Mazzariol, Klaus Müller‐Buschbaum   +4 more
wiley   +1 more source

On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods

, 2018
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world.
Alfè, Dario, Brandenburg, Jan Gerit, Fitzner, Martin, Grüneis, Andreas, Kresse, Georg, Michaelides, Angelos, Ramberger, Benjamin, Tsatsoulis, Theodoros, Zen, Andrea   +8 more
core   +4 more sources

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

DFT Simulations Investigating the Trapping of Sulfides by 1T-Li_xMoS₂ and 1T-Li_xMoS₂/Graphene Hybrid Cathodes in Li-S Batteries

Batteries
The aim of this study is to investigate new materials that can be employed as cathode hosts in Li-S batteries, which would be able to overcome the effect of the shuttling of soluble polysulfides and maximize the battery capacity and energy density ...
Shumaila Babar, Elaheh Hojaji, Qiong Cai, Constantina Lekakou   +3 more
doaj   +1 more source

Adsorption of Sugars on Al- and Ga-doped Boron Nitride Surfaces: A Computational Study

, 2015
Molecular adsorption on surfaces is a key element for many applications, including sensing and catalysis. Non-invasive sugar sensing has been an active area of research due to its importance to diabetes care.
Badawi, Ashraf, Darwish, Ahmed A., Fadlallah, Mohamed M., Maarouf, Ahmed A.   +3 more
core   +1 more source

Kinetics of surfactant adsorption: the free energy approach [PDF]

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2001
We review the free energy approach to the kinetics of surfactant adsorption at fluid/fluid interfaces. The formalism is applied to several systems. For non-ionic surfactant solutions the results coincide with previous models while indicating their limits of validity. We study the case of surfactant mixtures, focusing on the relation between the mixture
Diamant, H., Ariel, G., Andelman, D.
openaire   +2 more sources

Laser‐Induced Graphene from Waste Almond Shells

Advanced Functional Materials, EarlyView.
Almond shells, an abundant agricultural by‐product, are repurposed to create a fully bioderived almond shell/chitosan composite (ASC) degradable in soil. ASC is converted into laser‐induced graphene (LIG) by laser scribing and proposed as a substrate for transient electronics.
Yulia Steksova, Anna Chiara Bressi, Marina Galliani, Attilio Marino, Gianni Ciofani, Eduardo Machado‐Charry, Hilda Gomez Bernal, Alessandra Francini, Luca Sebastiani, Francesco Greco   +9 more
wiley   +1 more source