Activation of CO2 and CH4 on MgO Surfaces: Mechanistic Insights from First-Principles Theory

2021 ◽  
Author(s):  
Meghna A. Manae ◽  
Lakshay Dheer ◽  
Sandhya Rai ◽  
Sharan Shetty ◽  
Umesh V. Waghmare
Keyword(s):  
Heterogeneous Catalysis ◽  
First Principles ◽  
Oxidative Coupling ◽  
Direct Conversion ◽  
Higher Hydrocarbons

One of the most challenging topics in heterogeneous catalysis is conversion of CH4 to higher hydrocarbons. Direct conversion of CH4 to ethylene can be achieved via the oxidative coupling of...

scholarly journals Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

2021 ◽  
Author(s):  
Simran Kumari ◽  
Philippe Sautet
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Atom ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Catalytic Performance ◽  
Small Cluster ◽  
Single Atom ◽  
First Principles Calculations ◽  
Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

Methane Activation on Single-Atom Ir-doped Metal Nanoparticles from First-principles

2021 ◽  
Author(s):  
Yugang Ren ◽  
Xiaojing Liu ◽  
Zhaojun Zhang ◽  
Xiangjian Shen
Keyword(s):  
Electronic Structure ◽  
Heterogeneous Catalysis ◽  
Metal Nanoparticles ◽  
First Principles ◽  
Methane Activation ◽  
Single Atom ◽  
Surface Electronic Structure

The breaking of the C-H bond of CH4 is of great importance and one of the most efficient strategies in heterogeneous catalysis is to alter surface electronic structure by doping...

scholarly journals Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu–O–Cu]2+motif relevant for Ni, Co, Fe, Ag, and Au?

2017 ◽  
Vol 7 (7) ◽  
pp. 1470-1477 ◽  
Author(s):  
Adam A. Arvidsson ◽  
Vladimir P. Zhdanov ◽  
Per-Anders Carlsson ◽  
Henrik Grönbeck ◽  
Anders Hellman
Keyword(s):  
First Principles ◽  
Kinetic Modelling ◽  
Methanol Conversion ◽  
Direct Conversion ◽  
Energy Landscapes ◽  
Reaction Energy ◽  
Conversion Of Methane

Reaction energy landscapes for the direct conversion of methane to methanol over ZSM-5 for Cu, Ni, Co and Fe dimer sites.

Single Ru Sites-Embedded Rutile TiO2 Catalyst for Non-Oxidative Direct Conversion of Methane: A First-Principles Study

2019 ◽  
Vol 123 (23) ◽  
pp. 14391-14397 ◽  
Author(s):  
Xiufang Ma ◽  
Keju Sun ◽  
Jin-Xun Liu ◽  
Wei-Xue Li ◽  
Xingmin Cai ◽  
...  
Keyword(s):  
First Principles ◽  
Direct Conversion ◽  
Rutile Tio2 ◽  
Tio2 Catalyst ◽  
First Principles Study ◽  
Conversion Of Methane

Direct conversion of natural gas to higher hydrocarbons: A review

2013 ◽  
Vol 22 (4) ◽  
pp. 543-554 ◽  
Author(s):  
Sachchit Majhi ◽  
Pravakar Mohanty ◽  
Hui Wang ◽  
K.K. Pant
Keyword(s):  
Natural Gas ◽  
Direct Conversion ◽  
Higher Hydrocarbons

scholarly journals Experimental and First-Principles Evidence for Interfacial Activity of Ru/TiO2 for the Direct Conversion of m -Cresol to Toluene

ChemCatChem ◽  
2017 ◽  
Vol 9 (14) ◽  
pp. 2642-2651 ◽  
Author(s):  
Taiwo O. Omotoso ◽  
Byeongjin Baek ◽  
Lars C. Grabow ◽  
Steven P. Crossley
Keyword(s):  
First Principles ◽  
Direct Conversion ◽  
Interfacial Activity
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