A first-principles density functional theory study of the electronic structural and thermodynamic properties of M2ZrO3 and M2CO3 (M = Na, K) and their capabilities for CO2 capture

Journal of Renewable and Sustainable Energy ◽

10.1063/1.3683519 ◽

2012 ◽

Vol 4 (1) ◽

pp. 013109 ◽

Author(s):

Yuhua Duan

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Co2 Capture ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Antiphase magnetic boundaries in iron-based superconductors: A first-principles density-functional theory study

Physical Review B ◽

10.1103/physrevb.80.144522 ◽

2009 ◽

Vol 80 (14) ◽

Author(s):

Z. P. Yin ◽

W. E. Pickett

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Iron Based Superconductors ◽

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Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study

Chemical Geology ◽

10.1016/j.chemgeo.2008.06.051 ◽

2009 ◽

Vol 258 (1-2) ◽

pp. 28-37 ◽

Author(s):

Merlin Méheut ◽

Michele Lazzeri ◽

Etienne Balan ◽

Francesco Mauri

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Structural Control ◽

Density Functional ◽

Isotopic Fractionation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxygen Isotopic

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Structural, electronic, vibrational, optical and thermodynamic properties of 3-Oxo-3- p -tolylpropylphosphonic acid and 4-Oxo-4-p-tolyl-butyric acid: Density functional theory study

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.06.012 ◽

2018 ◽

Vol 1171 ◽

pp. 527-540 ◽

Author(s):

Abdelkader Hellal ◽

Djebaili Rachida ◽

Samia Zaout ◽

Mouna Elkolli ◽

Salah Chafaa ◽

...

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Butyric Acid ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Regulating the effect of element doping on the CO2 capture performance of kaolinite: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2020.145642 ◽

2020 ◽

Vol 512 ◽

pp. 145642 ◽

Author(s):

Jialiang Hou ◽

Meng Chen ◽

Yanfang Zhou ◽

Liang Bian ◽

Faqing Dong ◽

...

Keyword(s):

Density Functional Theory ◽

Co2 Capture ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

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Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2009.07.034 ◽

2009 ◽

Vol 73 (21) ◽

pp. 6565-6578 ◽

Author(s):

Marc Blanchard ◽

Franck Poitrasson ◽

Merlin Méheut ◽

Michele Lazzeri ◽

Francesco Mauri ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Isotope Fractionation ◽

Density Functional Theory Study ◽

Iron Isotope ◽

Functional Theory ◽

Siderite Feco3 ◽

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Electronic structural and electrochemical properties of lithium zirconates and their capabilities of CO2 capture: A first-principles density-functional theory and phonon dynamics approach

Journal of Renewable and Sustainable Energy ◽

10.1063/1.3529427 ◽

2011 ◽

Vol 3 (1) ◽

pp. 013102 ◽

Author(s):

Yuhua Duan

Keyword(s):

Density Functional Theory ◽

Electrochemical Properties ◽

Co2 Capture ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Phonon Dynamics

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Density functional theory study of structural, vibrational, and thermodynamic properties of crystalline 2,4-dinitrophenol, 2,4-dinitroresorcinol, and 4,6-dinitroresorcinol

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.10.037 ◽

2009 ◽

Vol 895 (1-3) ◽

pp. 131-137 ◽

Author(s):

Weihua Zhu ◽

Tao Wei ◽

Xiaowen Zhang ◽

Heming Xiao

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07662e ◽

2016 ◽

Vol 18 (11) ◽

pp. 8075-8080 ◽

Author(s):

Sebastian Schwalbe ◽

Kai Trepte ◽

Gotthard Seifert ◽

Jens Kortus

Keyword(s):

Density Functional Theory ◽

High Spin ◽

First Principles ◽

Density Functional ◽

Metal Organic Framework ◽

Metal Organic Frameworks ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Centers ◽

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

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Fine tuning the band-gap of graphene by atomic and molecular doping: a density functional theory study

RSC Advances ◽

10.1039/c6ra04782c ◽

2016 ◽

Vol 6 (61) ◽

pp. 55990-56003 ◽

Author(s):

Akhtar Hussain ◽

Saif Ullah ◽

M. Arshad Farhan

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Fine Tuning ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Doped Graphene ◽

Molecular Doping ◽

First-principles density functional theory (DFT) based calculations were carried out to investigate the structural and electronic properties of beryllium and nitrogen co-doped and BeN/BeO molecules-doped graphene systems.

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Electronic band structures of Ge1−xSnx semiconductors: A first-principles density functional theory study

Journal of Applied Physics ◽

10.1063/1.4790362 ◽

2013 ◽

Vol 113 (6) ◽

pp. 063517 ◽

Author(s):

Ming-Hsien Lee ◽

Po-Liang Liu ◽

Yung-An Hong ◽

Yen-Ting Chou ◽

Jia-Yang Hong ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Study ◽

Band Structures ◽

Electronic Band ◽

Functional Theory ◽

Electronic Band Structures

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