Theoretical Study of Pyridine and 4,4‘-Bipyridine Adsorption on the Lewis Acid Sites of Alumina Surfaces Based on Ab Initio and Density Functional Cluster Calculations

2005 ◽  
Vol 109 (28) ◽  
pp. 13716-13728 ◽  
Author(s):  
Emile Kassab ◽  
Martine Castellà-Ventura
Keyword(s):  
Ab Initio ◽  
Lewis Acid ◽  
Density Functional ◽  
Theoretical Study ◽  
Acid Sites ◽  
Lewis Acid Sites ◽  
Functional Cluster ◽  
Cluster Calculations

Identification of possible Lewis acid sites on the β-AlF3(100) surface: an ab initio total energy study

2005 ◽  
Vol 7 (23) ◽  
pp. 3989 ◽  
Author(s):  
Adrian Wander ◽  
Christine L. Bailey ◽  
Barry G. Searle ◽  
Sanghamitra Mukhopadhyay ◽  
Nicholas M. Harrison
Keyword(s):  
Total Energy ◽  
Ab Initio ◽  
Lewis Acid ◽  
Acid Sites ◽  
Lewis Acid Sites

NH3Adsorption on the Brönsted and Lewis Acid Sites of V2O5(010):  A Periodic Density Functional Study

1999 ◽  
Vol 103 (22) ◽  
pp. 4701-4706 ◽  
Author(s):  
Xilin Yin ◽  
Huanmei Han ◽  
Isao Gunji ◽  
Akira Endou ◽  
S. Salai Cheettu Ammal ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Density Functional ◽  
Acid Sites ◽  
Functional Study ◽  
Lewis Acid Sites ◽  
Density Functional Study ◽  
Brønsted And Lewis Acid

Distribution of Al and adsorption of NH3 and pyridine in ZSM-12: a computational study

2013 ◽  
Vol 91 (10) ◽  
pp. 925-934 ◽  
Author(s):  
Gang Feng ◽  
Ying-Ying Lian ◽  
Deqin Yang ◽  
Jianwen Liu ◽  
Dejin Kong
Keyword(s):  
Density Functional Theory ◽  
Lewis Acid ◽  
Density Functional ◽  
Computational Study ◽  
Energy Difference ◽  
Acid Sites ◽  
Main Channel ◽  
Lewis Acid Sites ◽  
Small Energy ◽  
Functional Theory

The distribution of Al and the adsorption of NH3 and pyridine in both Na-form and H-form ZSM-12 were investigated using dispersion-corrected density functional theory. It was found that the energy differences for Al atoms in the different T sites of ZSM-12 (both H form and Na form) were less than 0.3 eV, which indicates that the Al atoms could distribute in all kinds of T sites in ZSM-12. In addition, the small energy difference indicates that both H and Na atoms could stay in either the small cage or the main channel of ZSM-12. The adsorption of NH3 and pyridine on NaZSM-12 is weak, while the adsorption of NH3 and pyridine on HZSM-12 is strong, as they could form NH4+ and NC5H6+ species in the presence of protons. Both NH3 and pyridine could adsorb on the Lewis Al3+ sites in HZSM-12, while the adsorption of NH3 and pyridine on the Lewis acid sites are less stable than on the Brønsted acid sites of ZSM-12.

scholarly journals Atomically dispersed Lewis acid sites boost 2-electron oxygen reduction activity of carbon-based catalysts

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Qihao Yang ◽  
Wenwen Xu ◽  
Shun Gong ◽  
Guokui Zheng ◽  
Ziqi Tian ◽  
...  
Keyword(s):  
Lewis Acid ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Acid Sites ◽  
Lewis Acidity ◽  
Structure Property ◽  
Lewis Acid Sites ◽  
Hydrogen Electrode ◽  
Voltage Range ◽  
Production Of Hydrogen

Abstract Elucidating the structure-property relationship is crucial for the design of advanced electrocatalysts towards the production of hydrogen peroxide (H2O2). In this work, we theoretically and experimentally discovered that atomically dispersed Lewis acid sites (octahedral M–O species, M = aluminum (Al), gallium (Ga)) regulate the electronic structure of adjacent carbon catalyst sites. Density functional theory calculation predicts that the octahedral M–O with strong Lewis acidity regulates the electronic distribution of the adjacent carbon site and thus optimizes the adsorption and desorption strength of reaction intermediate (*OOH). Experimentally, the optimal catalyst (oxygen-rich carbon with atomically dispersed Al, denoted as O-C(Al)) with the strongest Lewis acidity exhibited excellent onset potential (0.822 and 0.526 V versus reversible hydrogen electrode at 0.1 mA cm−2 H2O2 current in alkaline and neutral media, respectively) and high H2O2 selectivity over a wide voltage range. This study provides a highly efficient and low-cost electrocatalyst for electrochemical H2O2 production.

scholarly journals Characterization of Lewis acid sites on the (100) surface of β-AlF3: Ab initio calculations of NH3 adsorption

2008 ◽  
Vol 128 (22) ◽  
pp. 224703 ◽  
Author(s):  
C. L. Bailey ◽  
A. Wander ◽  
S. Mukhopadhyay ◽  
B. G. Searle ◽  
N. M. Harrison
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Lewis Acid ◽  
Acid Sites ◽  
Lewis Acid Sites ◽  
Nh3 Adsorption
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