Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT

The adsorption of water in six structurally different aluminophosphates and their silicoaluminophosphate analogues is investigated using dispersion-corrected density-functional theory calculations. In addition to predicting the interaction energies, the structural changes of the materials upon water adsorption are assessed.

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Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces

Surface Science ◽

10.1016/s0039-6028(00)00288-0 ◽

2000 ◽

Vol 452 (1-3) ◽

pp. 9-19 ◽

Cited By ~ 64

Author(s):

N.H. de Leeuw ◽

J.A. Purton ◽

S.C. Parker ◽

G.W. Watson ◽

G. Kresse

Keyword(s):

Density Functional Theory ◽

Calcium Oxide ◽

Calcium Fluoride ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Adsorption Of Water

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Surface Radical Chain Reaction Revisited: Comparative Investigation of Styrene and 2,4-Dimethyl-Styrene on Hydrogenated Si(001) Surface from Density Functional Theory Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp9097183 ◽

2010 ◽

Vol 114 (9) ◽

pp. 3981-3986 ◽

Cited By ~ 21

Author(s):

Noboru Takeuchi ◽

Yosuke Kanai ◽

Annabella Selloni

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Comparative Investigation ◽

Chain Reaction ◽

Radical Chain ◽

Functional Theory ◽

Radical Chain Reaction

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Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

The Journal of Chemical Physics ◽

10.1063/1.4942921 ◽

2016 ◽

Vol 144 (11) ◽

pp. 114107 ◽

Cited By ~ 62

Author(s):

Paul R. Horn ◽

Yuezhi Mao ◽

Martin Head-Gordon

Keyword(s):

Density Functional Theory ◽

Intermolecular Interaction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Interaction Energies ◽

Functional Theory ◽

Pauli Repulsion

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Structural Changes in Macrocycles of Tetrathio-Substituted 1,8-Dioxa-, 1,8-Dithia-3,6,10,13-Tetraazacyclotetradecane and 1,3,5,8,10,12-Hexaazacyclotetradecane upon the Complexation with 3d M(II) Ions according to Density Functional Theory Calculations

Russian Journal of Inorganic Chemistry ◽

10.1134/s0036023619040144 ◽

2019 ◽

Vol 64 (4) ◽

pp. 496-502

Author(s):

O. V. Mikhailov ◽

D. V. Chachkov

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Structural Changes ◽

Density Functional Theory Calculations ◽

Functional Theory

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Adsorption of water on UO2 (111) surface: Density functional theory calculations

Computational Materials Science ◽

10.1016/j.commatsci.2014.05.009 ◽

2014 ◽

Vol 91 ◽

pp. 364-371 ◽

Cited By ~ 19

Author(s):

Xiao-feng Tian ◽

Hui Wang ◽

Hong-xing Xiao ◽

Tao Gao

Keyword(s):

Density Functional Theory ◽

Surface Density ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Adsorption Of Water

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Equation of state and pressure-induced structural changes in mirabilite (Na2SO4·10H2O) determined from ab initio density functional theory calculations

Physics and Chemistry of Minerals ◽

10.1007/s00269-009-0331-1 ◽

2009 ◽

Vol 37 (5) ◽

pp. 265-282 ◽

Cited By ~ 11

Author(s):

Helen E. A. Brand ◽

A. Dominic Fortes ◽

Ian G. Wood ◽

Lidunka Vočadlo

Keyword(s):

Density Functional Theory ◽

Equation Of State ◽

Ab Initio ◽

Density Functional ◽

Structural Changes ◽

Density Functional Theory Calculations ◽

Functional Theory

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Density-functional study of pressure-induced phase transitions and electronic properties of Zn2V2O7

RSC Advances ◽

10.1039/d1ra01413g ◽

2021 ◽

Vol 11 (18) ◽

pp. 10401-10415

Author(s):

Daniel Díaz-Anichtchenko ◽

Lourdes Gracia ◽

Daniel Errandonea

Keyword(s):

Density Functional Theory ◽

Phase Transitions ◽

Electronic Properties ◽

Density Functional ◽

Structural Changes ◽

Density Functional Theory Calculations ◽

Functional Study ◽

Functional Theory ◽

Density Functional Study

Phase transitions induced by pressure in zinc pyrovanadate have been understood using density-functional theory calculations. Consequences of structural changes on electronic properties are discussed.

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Effect of potential on dissociative adsorption of water on titanium assessed by density functional theory calculations

Computational Materials Science ◽

10.1016/j.commatsci.2019.109260 ◽

2020 ◽

Vol 171 ◽

pp. 109260 ◽

Cited By ~ 1

Author(s):

Iva Betova ◽

Martin Bojinov ◽

Vasil Karastoyanov ◽

Mina Stancheva

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Dissociative Adsorption ◽

Functional Theory ◽

Adsorption Of Water

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Structural investigations on two typical lithium germanate melts by in situ Raman spectroscopy and density functional theory calculations

CrystEngComm ◽

10.1039/c9ce01512d ◽

2020 ◽

Vol 22 (4) ◽

pp. 701-707

Author(s):

Songming Wan ◽

Shujie Zhang ◽

Xiaoye Gong ◽

Yu Zeng ◽

Shengjie Jiang ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Density Functional ◽

Structural Changes ◽

Density Functional Theory Calculations ◽

In Situ Raman Spectroscopy ◽

Functional Theory ◽

Structural Investigations ◽

Melting Temperatures

In situ Raman spectroscopy, together with density functional theory calculations, was used to monitor the structural changes of polycrystalline Li4GeO4 and Li6Ge2O7 from room temperature to their melting temperatures.

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