Active Oxygen Vacancy Site for Methanol Synthesis from CO2 Hydrogenation on In2O3(110): A DFT Study
Methanol synthesis from CO2 hydrogenation on the defective In2O3 (110) surface with
surface oxygen vacancies has been investigated using periodic density functional theory …
surface oxygen vacancies has been investigated using periodic density functional theory …
[HTML][HTML] Exploring catalyst developments in heterogeneous CO2 hydrogenation to methanol and ethanol: A journey through reaction pathways
The pursuit of alternative fuel generation technologies has gained momentum due to the
diminishing reserves of fossil fuels and global warming from increased CO 2 emission …
diminishing reserves of fossil fuels and global warming from increased CO 2 emission …
Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation
LC Grabow, M Mavrikakis - Acs Catalysis, 2011 - ACS Publications
We present a comprehensive mean-field microkinetic model for the methanol synthesis and
water-gas-shift (WGS) reactions that includes novel reaction intermediates, such as formic …
water-gas-shift (WGS) reactions that includes novel reaction intermediates, such as formic …
Insight into methanol synthesis from CO2 hydrogenation on Cu (1 1 1): Complex reaction network and the effects of H2O
Methanol synthesis from CO 2 hydrogenation on supported Cu catalysts is of considerable
importance in the chemical and energy industries. Although extensive experimental and …
importance in the chemical and energy industries. Although extensive experimental and …
Methanol synthesis from CO2 hydrogenation over a Pd4/In2O3 model catalyst: A combined DFT and kinetic study
Methanol synthesis from CO 2 hydrogenation on a model Pd/In 2 O 3 catalyst, ie Pd 4/In 2 O
3, has been investigated using density functional theory (DFT) and microkinetic modeling …
3, has been investigated using density functional theory (DFT) and microkinetic modeling …
Surface structure determination using x-ray standing waves
DP Woodruff - Reports on Progress in Physics, 2005 - iopscience.iop.org
The technique of x-ray standing waves as a means of structure determination is reviewed
with special emphasis on its application to the investigation of adsorbed atoms and …
with special emphasis on its application to the investigation of adsorbed atoms and …
Insights into the reaction mechanisms of methanol decomposition, methanol oxidation and steam reforming of methanol on Cu (111): A density functional theory study
ZJ Zuo, L Wang, PD Han, W Huang - International journal of hydrogen …, 2014 - Elsevier
Cu-based catalysts have been widely used for hydrogen production from methanol
decomposition, methanol oxidation and steam reforming of methanol (MSR). In this study …
decomposition, methanol oxidation and steam reforming of methanol (MSR). In this study …
Hydrogenation of CO2 to formic acid over a Cu-embedded graphene: A DFT study
J Sirijaraensre, J Limtrakul - Applied Surface Science, 2016 - Elsevier
DFT calculations were used to investigate the properties of the atomic copper embedded in
the surface of graphene (Cu/dG) and the catalytic reaction pathway for the CO 2 …
the surface of graphene (Cu/dG) and the catalytic reaction pathway for the CO 2 …
Structure-dependent kinetics for synthesis and decomposition of formate species over Cu (111) and Cu (110) model catalysts
H Nakano, I Nakamura, T Fujitani… - The Journal of Physical …, 2001 - ACS Publications
The kinetics and mechanism of formate synthesis by hydrogenation of CO2 (CO2+ 1/2H2→
HCOOa) and the formate decomposition into CO2 and H2 (HCOOa→ CO2+ 1/2H2) over Cu …
HCOOa) and the formate decomposition into CO2 and H2 (HCOOa→ CO2+ 1/2H2) over Cu …
Portrait of the potential barrier at metal–organic nanocontacts
Electron transport through metal–molecule contacts greatly affects the operation and
performance of electronic devices based on organic semiconductors,,, and is at the heart of …
performance of electronic devices based on organic semiconductors,,, and is at the heart of …