Understanding the Activity of Carbon-Based Single-Atom Electrocatalysts from Ab Initio Simulations

2020 ◽  
Vol 3 (1) ◽  
pp. 110-120
Author(s):  
Lixiang Zhong ◽  
Liming Zhang ◽  
Shuzhou Li
Keyword(s):  
Ab Initio ◽  
Single Atom ◽  
Ab Initio Simulations ◽  
Carbon Based

Identification of Efficient Single-Atom Catalysts Based on V2CO2 MXene by ab Initio Simulations

2020 ◽  
Vol 124 (7) ◽  
pp. 4090-4100 ◽  
Author(s):  
Xinwei Yang ◽  
Zhansheng Lu ◽  
Cheng Cheng ◽  
Yan Wang ◽  
Xilin Zhang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Single Atom ◽  
Ab Initio Simulations

scholarly journals Tracing the reactivity of single atom alloys for ethanol dehydrogenation using ab initio simulations

2022 ◽  
Author(s):  
Jayendran Iyer ◽  
Fatima Jalid ◽  
Tuhin Suvra Khan ◽  
Mohammad Ali Haider
Keyword(s):  
Kinetic Model ◽  
Ab Initio ◽  
Oxidative Dehydrogenation ◽  
Single Atom ◽  
Ethanol Dehydrogenation ◽  
Ab Initio Simulations ◽  
Single Atom Alloys

An ab initio micro-kinetic model (MKM) is constructed to understand the reactivity trend of single atom alloys (SAAs) of Cu and Au for non-oxidative dehydrogenation (NODH) of ethanol to produce...

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

Single-atom catalysis in advanced oxidation processes for environmental remediation

2021 ◽  
Author(s):  
Yanan Shang ◽  
Xing Xu ◽  
Baoyu Gao ◽  
Shaobin Wang ◽  
Xiaoguang Duan
Keyword(s):  
Environmental Remediation ◽  
Advanced Oxidation Processes ◽  
Advanced Oxidation ◽  
Single Atom ◽  
Oxidation Processes ◽  
Recent Advances ◽  
Carbon Based ◽  
Advanced Oxidation Technologies

This review presents the recent advances in synthetic strategies, characterisation, and computations of carbon-based single-atom catalysts, as well as their innovative applications and mechanisms in advanced oxidation technologies.

scholarly journals Early-stage formation of (hydr)oxo bridges in transition-metal catalysts for photosynthetic processes

2021 ◽  
Author(s):  
Shin Nakamura ◽  
Matteo Capone ◽  
Giuseppe Mattioli ◽  
Leonardo Guidoni
Keyword(s):  
Transition Metal ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Early Stage ◽  
Metal Catalysts ◽  
Transition Metal Catalysts ◽  
Electrochemical Potential ◽  
Ab Initio Simulations

Water-oxidizing metal-(hydr)oxo catalyst films can be generally deposited and activated by applying a positive electrochemical potential to suitable starting aqueous solutions. Here, we used ab initio simulations based on density...

scholarly journals Carbon tips for all-carbon single-molecule electronics

Nanoscale ◽  
2014 ◽  
Vol 6 (12) ◽  
pp. 6953-6958 ◽  
Author(s):  
Y. J. Dappe ◽  
C. González ◽  
J. C. Cuevas
Keyword(s):  
Ab Initio ◽  
Molecular Electronics ◽  
Single Molecule ◽  
Carbon Nanostructures ◽  
Molecular Junctions ◽  
Single Molecule Electronics ◽  
Single Molecule Junctions ◽  
Carbon Based

We present anab initiostudy of the use of carbon-based tips as electrodes in single-molecule junctions. We show that carbon tips can be combined with other carbon nanostructures to form all-carbon molecular junctions with molecules like benzene or C60. Results show that the use of carbon tips can lead to conductive molecular junctions and open new perspectives in all-carbon molecular electronics.

scholarly journals The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

2017 ◽  
Vol 45 (4) ◽  
pp. 311-322 ◽  
Author(s):  
Clément Jakymiw ◽  
Lidunka Vočadlo ◽  
David P. Dobson ◽  
Edward Bailey ◽  
Andrew R. Thomson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Simulations
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