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...

In silico high throughput screening of bimetallic and single atom alloys using machine learning and ab initio microkinetic modelling

2020 ◽  
Vol 8 (1) ◽  
pp. 107-123 ◽  
Author(s):  
Shivam Saxena ◽  
Tuhin Suvra Khan ◽  
Fatima Jalid ◽  
Manojkumar Ramteke ◽  
M. Ali Haider
Keyword(s):  
Machine Learning ◽  
Ab Initio ◽  
High Throughput ◽  
Material Properties ◽  
In Silico ◽  
High Throughput Screening ◽  
Chemical Engineering ◽  
Materials Science ◽  
Single Atom ◽  
Single Atom Alloys

The advent of machine learning (ML) techniques in solving problems related to materials science and chemical engineering is driving expectations to give faster predictions of material properties.

Machine Learning Enabled Screening of Single Atom Alloys: Predicting Reactivity Trend for Ethanol Dehydrogenation

ChemCatChem ◽  
2021 ◽  
Author(s):  
Amrish Kumar ◽  
Jayendran Iyer ◽  
Fatima Jalid ◽  
Manojkumar Ramteke ◽  
Tuhin S. Khan ◽  
...  
Keyword(s):  
Machine Learning ◽  
Single Atom ◽  
Ethanol Dehydrogenation ◽  
Single Atom Alloys

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 NiAu Single Atom Alloys for the Non-oxidative Dehydrogenation of Ethanol to Acetaldehyde and Hydrogen

2018 ◽  
Vol 61 (5-6) ◽  
pp. 475-486 ◽  
Author(s):  
Georgios Giannakakis ◽  
Antonios Trimpalis ◽  
Junjun Shan ◽  
Zhen Qi ◽  
Sufeng Cao ◽  
...  
Keyword(s):  
Oxidative Dehydrogenation ◽  
Single Atom ◽  
Dehydrogenation Of Ethanol ◽  
Single Atom Alloys

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>

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...

Catalytic activity of palladium-doped silver dilute nanoalloys for formate oxidation from a theoretical perspective

2019 ◽  
Vol 21 (40) ◽  
pp. 22598-22610 ◽  
Author(s):  
Nan Zhang ◽  
Fuyi Chen ◽  
Longfei Guo
Keyword(s):  
Catalytic Activity ◽  
Oxidation Reaction ◽  
Theoretical Perspective ◽  
Single Atom ◽  
High Catalytic Activity ◽  
Formate Oxidation ◽  
First Time ◽  
Single Atom Alloys

We demonstrate for the first time that the Pd1Ag single-atom alloys exhibit a high catalytic activity for formate oxidation reaction.

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