scholarly journals An Efficient Catalyst Derived from Carboxylated Lignin-Anchored Iron Nanoparticle Compounds for Carbon Monoxide Hydrogenation Application

ACS Omega ◽  
2021 ◽  
Author(s):  
Hengfei Qin ◽  
Yan Li ◽  
Ruoyu Dong ◽  
Jiafeng Yuan ◽  
Yue Zhou ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Carbon Monoxide Hydrogenation ◽  
Efficient Catalyst ◽  
Iron Nanoparticle

ChemInform Abstract: CARBON MONOXIDE HYDROGENATION WITH ALUMINA-SUPPORTED CATALYSTS PREPARED FROM PENTACARBONYLOSMIUM ((OS(CO)5))

1984 ◽  
Vol 15 (24) ◽  
Author(s):  
E. O. ODEBUNMI ◽  
Y. ZHAO ◽  
H. KNOEZINGER ◽  
B. TESCHE ◽  
W. H. MANOGUE ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Supported Catalysts ◽  
Carbon Monoxide Hydrogenation

Study of Carbon Monoxide Hydrogenation Over Supported Au Catalysts

2007 ◽  
pp. 141-151 ◽  
Author(s):  
Yanjun Zhao ◽  
Arthur Mpela ◽  
Dan I. Enache ◽  
Stuart H. Taylor ◽  
Diane Hildebrandt ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Carbon Monoxide Hydrogenation

First-Principles DFT Insights into the Mechanisms of CO2 Reduction to CO on Fe (100)-Ni Bimetals

2021 ◽  
Author(s):  
Caroline Kwawu ◽  
Albert Aniagyei ◽  
Destiny Konadu ◽  
Elliot Menkah ◽  
Richard Tia
Keyword(s):  
Carbon Monoxide ◽  
Binding Site ◽  
Active Sites ◽  
Density Functional ◽  
Co2 Reduction ◽  
Density Functional Theory Calculations ◽  
Hydrocarbon Fuel ◽  
Generalized Gradient ◽  
Efficient Catalyst ◽  
Stepped Surface

Abstract Iron and nickel are known active sites in the enzyme carbon monoxide dehydrogenases (CODH) which catalyzes CO2 to CO reversibly. The presence of nickel impurities in the earth abundant iron surface could provide a more efficient catalyst for CO2 degradation into CO, which is a feedstock for hydrocarbon fuel production. In the present study, we have employed spin-polarized dispersion-corrected density functional theory calculations within the generalized gradient approximation to elucidate the active sites on Fe (100)-Ni bimetals. We sort to ascertain the mechanism of CO2 dissociation to carbon monoxide on Ni deposited and alloyed surfaces at 0.25, 0.50 and 1 monolayer (ML) impurity concentrations. CO2 and (CO + O) bind exothermically i.e., -0.87 eV and − 1.51 eV respectively to the bare Fe (100) surface with a decomposition barrier of 0.53 eV. The presence of nickel generally lowers the amount of charge transferred to CO2 moiety. Generally, the binding strengths of CO2 were reduced on the modified surfaces and the extent of its activation was lowered. The barriers for CO2 dissociation increased mainly upon introduction of Ni impurities which is undesired. However, the 0.5 ML deposited (FeNi0.5(A)) surface is promising for CO2 decomposition, providing a lower energy barrier (of 0.32 eV) than the pristine Fe (100) surface. This active 1-dimensional defective FeNi0.5(A) surface provides a stepped surface and Ni-Ni bridge binding site for CO2 on Fe (100). Ni-Ni bridge site on Fe (100) is more effective for both CO2 binding or sequestration and dissociation compared to the stepped surface providing the Fe-Ni bridge binding site.

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