A density functional study on the effect of the zeolite cavity on its catalytic activity: The dehydrogenation and cracking reactions of isobutane over HZSM-5 and HY zeolites

Zeolite Cavity ◽

Hy Zeolites

Catalytic activity of Rh /MegO-nanotube for NO adsorption and dissociation: A van der waals density functional study

Applied Surface Science ◽

10.1016/j.apsusc.2020.147179 ◽

2020 ◽

Vol 530 ◽

pp. 147179

Author(s):

Zhixue Tian ◽

Huiyan Zhao ◽

Pan Li ◽

Qingmin Ma ◽

Ying Liu

Keyword(s):

Catalytic Activity ◽

Density Functional ◽

Van Der Waals ◽

Functional Study ◽

No Adsorption ◽

Adsorption And Dissociation

Effect of Charge on the Catalytic Activity of CO Oxidation by zeolite Supported Single Site Palladium: A Density Functional Study

ChemistrySelect ◽

10.1002/slct.201701578 ◽

2017 ◽

Vol 2 (28) ◽

pp. 8847-8855 ◽

Cited By ~ 2

Author(s):

Pakiza Begum ◽

Ramesh C. Deka

Keyword(s):

Catalytic Activity ◽

Co Oxidation ◽

Density Functional ◽

Single Site ◽

Functional Study ◽

Density Functional Study of Catalytic Activity of Cu12TM for Water Gas Shift Reaction

Catalysis Surveys from Asia ◽

10.1007/s10563-015-9207-1 ◽

2016 ◽

Vol 20 (2) ◽

pp. 63-73 ◽

Cited By ~ 1

Author(s):

Zhaoru Cao ◽

Ling Guo ◽

Naying Liu ◽

Xiaoyu An ◽

Aixia Li

Keyword(s):

Catalytic Activity ◽

Density Functional ◽

Water Gas Shift ◽

Functional Study ◽

Water Gas Shift Reaction ◽

Shift Reaction ◽

Water Gas

Catalytic activity of small MgO-supported Au clusters towards CO oxidation: A density functional study

Physical Review B ◽

10.1103/physrevb.81.195443 ◽

2010 ◽

Vol 81 (19) ◽

Cited By ~ 33

Author(s):

Martin Amft ◽

Natalia V. Skorodumova

Keyword(s):

Catalytic Activity ◽

Co Oxidation ◽

Density Functional ◽

Functional Study ◽

Au Clusters

Density functional study of SO2 adsorption in HY zeolites

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00577-6 ◽

1999 ◽

Vol 466 (1-3) ◽

pp. 235-244 ◽

Cited By ~ 8

Author(s):

Vladimir A Nasluzov ◽

Alexey M Shor ◽

Folke Nörtemann ◽

Markus Staufer ◽

Ilya V Yudanov ◽

...

Keyword(s):

Density Functional ◽

Functional Study ◽

So2 Adsorption ◽

Hy Zeolites

Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

3D Elements

Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽