To understand recent temperature-programmed desorption (TPD) experiments carried out for methanol adsorbed on a Fe3O4(111) single crystal surface by Batista and co-workers, we accomplished a systematic density functional theory study on the various dehydrogenation pathways of methoxy species on that surface. For a mass/charge ratio of 30, these experiments detected two desorption peaks, one centered at about 330 and the second one at about 630 K, indicating that methoxide is partially oxidized to formaldehyde. Yet the origin of these two peaks has not been fully understood. Based on computed activation barriers for the H-transfer from methoxy species to the symmetrically distinct surface oxygen ions using the PBE+U approach and the HSE hybr...
The interaction of water with Fe3O4 (001) is studied by density functional theory calculations inclu...
Identifying the active sites and reaction kinetics for a catalytic reaction can provide significant ...
The interaction of water with Fe3O4(001) is studied by density functional theory calculations includ...
Density functional theory is used for periodic models of monomeric vanadia species deposited on the ...
The microscopic reaction mechanism for methanol oxidation on Au(1 1 1) surface has been thoroughly i...
The adsorption of methanol on V2O5 and its mild oxidation to formaldehyde has been studied applying ...
The surface structure of magnetite Fe3O4(111) in contact with oxygen and water is investigated using...
We present a first-principles study using periodic density functional theory on a water gas shift re...
The surface structure of magnetite Fe3O4(111) in contact with oxygen and water is investigated using...
Well ordered V2O3(0001) layers may be grown on Au(111) surfaces. These films are terminated by a lay...
6siSelective oxidation reactions on heterogeneous silver catalysts are essential for the mass produc...
Various reaction mechanisms for the catalytic degradation of formaldehyde (HCHO) remain to be debate...
We report results of quantum-chemical calculations within the framework of density functional theory...
Methanol oxidation is employed as a probe reaction to evaluate the catalytic properties of the (010)...
Methanol oxidation has been studied on low index platinum single crystal electrodes using methanol s...
The interaction of water with Fe3O4 (001) is studied by density functional theory calculations inclu...
Identifying the active sites and reaction kinetics for a catalytic reaction can provide significant ...
The interaction of water with Fe3O4(001) is studied by density functional theory calculations includ...
Density functional theory is used for periodic models of monomeric vanadia species deposited on the ...
The microscopic reaction mechanism for methanol oxidation on Au(1 1 1) surface has been thoroughly i...
The adsorption of methanol on V2O5 and its mild oxidation to formaldehyde has been studied applying ...
The surface structure of magnetite Fe3O4(111) in contact with oxygen and water is investigated using...
We present a first-principles study using periodic density functional theory on a water gas shift re...
The surface structure of magnetite Fe3O4(111) in contact with oxygen and water is investigated using...
Well ordered V2O3(0001) layers may be grown on Au(111) surfaces. These films are terminated by a lay...
6siSelective oxidation reactions on heterogeneous silver catalysts are essential for the mass produc...
Various reaction mechanisms for the catalytic degradation of formaldehyde (HCHO) remain to be debate...
We report results of quantum-chemical calculations within the framework of density functional theory...
Methanol oxidation is employed as a probe reaction to evaluate the catalytic properties of the (010)...
Methanol oxidation has been studied on low index platinum single crystal electrodes using methanol s...
The interaction of water with Fe3O4 (001) is studied by density functional theory calculations inclu...
Identifying the active sites and reaction kinetics for a catalytic reaction can provide significant ...
The interaction of water with Fe3O4(001) is studied by density functional theory calculations includ...