Adsorption of Methane on the (100) Surface of MgO: Insight into Surface-Adsorbate and Adsorbate-Adsorbate Interactions from First-Principles Calculations

ABSTRACTFirst principles calculations using density functional theory (DFT) are reported for two layers of methane adsorbed on the (100) surface of MgO. The lowest energy structure determined has a first layer with C2v methanes adsorbed above magnesium atoms, with hydrogen atoms pointed towards neighboring oxygen atoms, and a rotation of 90° in between each neighboring methane. The second layer methane layer has a similar structure, except the hydrogen atoms are directed towards nearest neighbor magnesium atoms. It is found that the structure of the first layer has a large effect on the relative energies of proposed bilayer structures, as does the calculated separation between the two layers of methane. Competing roles of surface-adsorbate and adsorbate-adsorbate interactions are also discussed.

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Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer

RSC Advances ◽

10.1039/c8ra07824f ◽

2018 ◽

Vol 8 (70) ◽

pp. 39976-39982 ◽

Cited By ~ 1

Author(s):

E. Unsal ◽

F. Iyikanat ◽

H. Sahin ◽

R. T. Senger

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Surface Functionalization ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Hydrogen Atoms ◽

Functional Theory ◽

Derivatives Of

Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer.

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Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

New Journal of Chemistry ◽

10.1039/d0nj06000c ◽

2021 ◽

Author(s):

H. R. Mahida ◽

Deobrat Singh ◽

Yogesh Sonvane ◽

Sanjeev K. Gupta ◽

P. B. Thakor ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

First Principles ◽

Density Functional ◽

Thermoelectric Performance ◽

First Principles Calculations ◽

Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

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Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06785a ◽

2017 ◽

Vol 19 (5) ◽

pp. 3679-3687 ◽

Cited By ~ 10

Author(s):

Tao Yang ◽

Masahiro Ehara

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

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Computational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05983f ◽

2015 ◽

Vol 17 (45) ◽

pp. 30598-30605 ◽

Cited By ~ 3

Author(s):

Ming-Kai Hsiao ◽

Chia-Hao Su ◽

Ching-Yang Liu ◽

Hui-Lung Chen

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Computational Investigation ◽

Functional Theory ◽

Nh3 Adsorption ◽

Tungsten Metal

We employed monolayer tungsten metal to modify the Fe(111) surface, denoted as W@Fe(111), and calculated the adsorption and dehydrogenation behaviors of NH3 on W@Fe(111) surface via first-principles calculations based on density functional theory (DFT).

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Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.1015.377 ◽

2014 ◽

Vol 1015 ◽

pp. 377-380

Author(s):

Tao Chen ◽

Ying Chen ◽

Yin Zhou ◽

Hong Chen

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Heusler Alloy ◽

Density Functional ◽

Magnetic Moments ◽

Surface States ◽

First Principles Calculations ◽

Half Metallicity ◽

Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

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First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys

MRS Proceedings ◽

10.1557/proc-1200-g04-04 ◽

2009 ◽

Vol 1200 ◽

Cited By ~ 1

Author(s):

Markus E. Gruner

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Magnetic Shape Memory ◽

Magnetic Shape Memory Alloys ◽

Functional Theory ◽

Lennard Jones ◽

Theory Comparison

AbstractThis contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

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Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽

10.1039/c9ra04736k ◽

2019 ◽

Vol 9 (44) ◽

pp. 25900-25911 ◽

Cited By ~ 3

Author(s):

Esmaeil Pakizeh ◽

Jaafar Jalilian ◽

Mahnaz Mohammadi

Keyword(s):

Density Functional Theory ◽

Thermoelectric Properties ◽

First Principles ◽

Density Functional ◽

Transport Theory ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Functional Theory ◽

Boltzmann Transport Theory ◽

The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

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Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00427h ◽

2020 ◽

Vol 22 (17) ◽

pp. 9677-9684 ◽

Cited By ~ 6

Author(s):

Mehdi Ghambarian ◽

Zahra Azizi ◽

Mohammad Ghashghaee

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Defect Engineering ◽

Functional Theory ◽

Remarkable Improvement ◽

Black Phosphorene ◽

First Time ◽

Theory Framework

A drastic improvement in the phosgene sensitivity of black phosphorene with defect engineering is reported for the first time within a periodic density functional theory framework.

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Nano-sized nickel catalyst for deep hydrogenation of lignin monomers and first-principles insight into the catalyst preparation

Journal of Materials Chemistry A ◽

10.1039/c6ta08538e ◽

2017 ◽

Vol 5 (8) ◽

pp. 3948-3965 ◽

Cited By ~ 14

Author(s):

Shi-Chao Qi ◽

Lu Zhang ◽

Hisahiro Einaga ◽

Shinji Kudo ◽

Koyo Norinaga ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Full Range ◽

Catalyst Preparation ◽

Ni Catalyst ◽

Borohydride Reduction ◽

Functional Theory ◽

Pyridine Complex ◽

Insight Into

A type of nano-sized Ni catalyst supported by ZSM-5 zeolite for the deep hydrogenation of lignin monomers is prepared by borohydride reduction of a Ni2+–pyridine complex in ethanol. The mechanism of the borohydride reduction over the full range from Ni2+ to Ni0 is calculated by applying density functional theory.

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Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01359k ◽

2017 ◽

Vol 19 (23) ◽

pp. 15021-15029 ◽

Cited By ~ 7

Author(s):

Yusheng Wang ◽

Nahong Song ◽

Min Jia ◽

Dapeng Yang ◽

Chikowore Panashe ◽

...

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Magnetic Properties

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

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