DFT Study of Methane Activation and Coupling on the (0001) and (112̅0) Surfaces of α-WC

2020 ◽  
Vol 124 (49) ◽  
pp. 26722-26729
Author(s):  
Tianyu Zhang ◽  
Domoina Holiharimanana ◽  
Xiaofeng Yang ◽  
Qingfeng Ge
Keyword(s):  
Methane Activation ◽  
Dft Study

A DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs

2017 ◽  
Vol 23 (8) ◽  
Author(s):  
Nery Villegas-Escobar ◽  
Alejandro Toro-Labbé ◽  
Marcos Becerra ◽  
Misael Real-Enriquez ◽  
Jose R. Mora ◽  
...  
Keyword(s):  
Methane Activation ◽  
Dft Study ◽  
Frustrated Lewis Pairs ◽  
Lewis Pairs

A DFT study of methane activation on graphite surfaces with vacancy defects

2012 ◽  
Vol 21 (6) ◽  
pp. 708-712 ◽  
Author(s):  
Fengsi Liu ◽  
Wei Chu ◽  
Wenjing Sun ◽  
Ying Xue ◽  
Qian Jiang
Keyword(s):  
Methane Activation ◽  
Dft Study ◽  
Vacancy Defects

Methane Activation in Gold Cation-Exchanged Zeolites: A DFT Study

ACS Catalysis ◽  
2012 ◽  
Vol 2 (6) ◽  
pp. 986-992 ◽  
Author(s):  
Sippakorn Wannakao ◽  
Chompunuch Warakulwit ◽  
Kanokwan Kongpatpanich ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Methane Activation ◽  
Dft Study

DFT Study on the Effect of Aluminum Position in Zn-Exchanged MFI on Methane Activation

2019 ◽  
Vol 123 (26) ◽  
pp. 16164-16171 ◽  
Author(s):  
Sandra C. Albarracín-Suazo ◽  
Yomaira J. Pagán-Torres ◽  
María C. Curet-Arana
Keyword(s):  
Methane Activation ◽  
Dft Study

scholarly journals Novel Mechanistic Insights into Methane Activation over Fe and Cu Active Sites in Zeolites: A Comparative DFT Study Using Meta-GGA Functionals

2020 ◽  
Vol 124 (33) ◽  
pp. 18112-18125 ◽  
Author(s):  
Muhammad Haris Mahyuddin ◽  
Aleksandar Staykov ◽  
Adhitya Gandaryus Saputro ◽  
Mohammad Kemal Agusta ◽  
Hermawan Kresno Dipojono ◽  
...  
Keyword(s):  
Active Sites ◽  
Methane Activation ◽  
Dft Study

Methane activation by ZSM-5-supported transition metal centers

2021 ◽  
Author(s):  
Daniyal Kiani ◽  
Sagar Sourav ◽  
Yadan Tang ◽  
Jonas Baltrusaitis ◽  
Israel E. Wachs
Keyword(s):  
Transition Metal ◽  
Methane Activation ◽  
Group V ◽  
Metal Centers ◽  
Methane Dehydroaromatization

The literature on methane dehydroaromatization (MDA) to benzene using ZSM-5 supported, group V–VIII transition metal-based catalysts (MOx/ZSM-5) is critically reviewed with a focus on in situ and operando molecular insights.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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