Results 61 to 70 of about 23,049 (233)

Establishing a Model Precursor System: Over a Decade of Research on Carbon Dots from the Citric Acid‐Urea System

Advanced Functional Materials, EarlyView.
The citric acid/urea (CA‐Urea) precursor system offers a versatile, scalable route to carbon dots with tunable luminescence and multifunctionality. Mechanistic insights into precursor chemistry and reaction parameters have enabled doping, surface modification, and hybridization strategies, yielding CDs for luminescent devices, sensing, catalysis ...
Yupeng Liu, Zhiqi Cai, Xiangxin Sun, Hanyi Zhang, Yiming Hao, Jun Wu, Zekun Yan, Xue Wu, Yiqi Liang, Liming Wang, Songnan Qu   +10 more
wiley   +1 more source

Spin gaps and spin-flip energies in density-functional theory

, 2009
Energy gaps are crucial aspects of the electronic structure of finite and extended systems. Whereas much is known about how to define and calculate charge gaps in density-functional theory (DFT), and about the relation between these gaps and derivative ...
C. A. Ullrich, G. F. Giuliani, G. Vignale, J. E. Sansonetti, K. Capelle, M. E. Casida, P. Elliott, R. G. Parr, R. M. Dreizler   +8 more
core   +1 more source

Toward Stable Multivalent Metal Batteries: Understanding the Interfacial Chemistry for Magnesium and Calcium Metal Anodes

Advanced Functional Materials, EarlyView.
Interphase chemistry governs the stability of multivalent metal batteries. We summarize state‐of‐the‐art developments in calcium and magnesium metal batteries by focusing on the correlation among electrolytes, interphase layers, and the electrochemical performance of corresponding metal anodes.
Huijun Lin, Qi Meng, Juncai Long, Chuheng Cao, Zheng‐Long Xu   +4 more
wiley   +1 more source

Multi‐Scale Interface Engineering of MXenes for Multifunctional Sensory Systems

Advanced Functional Materials, EarlyView.
MXenes, as two‐dimensional transition metal carbides and nitrides, demonstrate remarkable capabilities for multifunctional sensing applications. This review systematically examines multi‐scale interface engineering approaches that enhance sensing performance, enable diverse detection functionalities, and improve system‐level compatibility in MXene ...
Jiaying Liao, Sin‐Yi Pang, Jianhua Hao
wiley   +1 more source

Single 3$d$ transition metal atoms on multi-layer graphene systems: electronic configurations, bonding mechanisms and role of the substrate

, 2014
The electronic configurations of Fe, Co, Ni, and Cu adatoms on graphene and graphite have been studied by x-ray magnetic circular dichroism and charge transfer multiplet theory.
Brookes, N. B., Hiebel, F., Honolka, J., Kern, K., Krotzky, S., Mallet, P., Rudenko, A. N., Sessi, V., Sipr, O., Stepanow, S., Veuillen, J. -Y.   +10 more
core   +3 more sources

Interpretation of Hydrogen Bonding in the Weak and Strong Regions Using Conceptual DFT Descriptors

The Journal of Physical Chemistry A, 2006
Hydrogen bonding is among the most fundamental interactions in biology and chemistry, providing an extra stabilization of 1-40 kcal/mol to the molecular systems involved. This wide range of stabilization energy underlines the need for a general and comprehensive theory that will explain the formation of hydrogen bonds.
Özen, Alimet Sema, Proft, Frank De, Aviyente, Viktorya, Geerlings, Paul   +3 more
openaire   +4 more sources

Atomic Layer Deposition in Transistors and Monolithic 3D Integration

Advanced Functional Materials, EarlyView.
Transistors are fundamental building blocks of modern electronics. This review summarizes recent progress in atomic layer deposition (ALD) for the synthesis of two‐dimensional (2D) metal oxides and transition‐metal dichalcogenides (TMDCs), with particular emphasis on their enabling role in monolithic three‐dimensional (M3D) integration for next ...
Yue Liu, Taoyu Zou, Cheng‐Yan Xu, Liang Zhen, Yang Li, Yong‐Young Noh   +5 more
wiley   +1 more source

Regionally Localized Electrolyte Engineering via UV Crosslinking for Stable Ether–Carbonate Lithium Metal Batteries

Advanced Functional Materials, EarlyView.
This work introduces a regionally localized electrolyte (RLE) that spatially separates ether‐ and carbonate‐based functions to stabilize both Li metal and high‐voltage cathodes. An immobilized ether‐rich layer directs Li+ transport, activates LiNO3 locally, and forms a uniform LiF‐rich SEI, enabling lower overpotential, uniform deposition, and long ...
Eunbin Lim, Jeanie Pearl Dizon Suba, Jaegu Cho, Sukeun Yoon, Kuk Young Cho   +4 more
wiley   +1 more source

Engineering Hydrogen‐Down Water Configurations for Ampere‐Level Electrochemical CO2 Reduction to Formate

Advanced Functional Materials, EarlyView.
Electrochemical CO2 reduction (ECR) to formate is a promising route for sustainable chemical production. Herein, we report the synthesis catalysed byBi‐HfO2@C. The AIMD simulations, DFT calculations, and in situ SEIRAS measurements show that the modification of HfO2 on the Bi surface steers the interfacial water to adopt a favorable hydrogen‐down (OH2↓)
Xiao‐Dong Guo, Shao‐Qing Liu, Jia‐Yi Wu, Qi‐Rui Wen, Xiaoxiao Wei, Shu‐Wen Wu, Xian‐Zhu Fu, Jing‐Li Luo   +7 more
wiley   +1 more source

Connecting local structure to interface formation: a molecular scale van der Waals theory of nonuniform liquids

, 2001
This article reviews a new and general theory of nonuniform fluids that naturally incorporates molecular scale information into the classical van der Waals theory of slowly varying interfaces.
Weeks, John D.
core   +1 more source