DFT STUDY OF CO2 ADSORPTION OF CumCon(m+n=2–7) CLUSTERS

2018 ◽  
Vol 25 (07) ◽  
pp. 1950008 ◽  
Author(s):  
PEI-YING HUO ◽  
XIU-RONG ZHANG ◽  
ZHI-CHENG YU ◽  
KUN GAO ◽  
JUN ZHU
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Chemical Stability ◽  
Adsorption Energy ◽  
Density Functional ◽  
Theoretical Study ◽  
Co2 Adsorption ◽  
Density Functional Method ◽  
Functional Method ◽  
Chemical Activity

A theoretical study was carried out of CO2 adsorption on CumCon(2[Formula: see text]7) clusters using density functional method. Generally CO2 are located at top or bridge sites, while CO2 of Cu2Co4CO2, Co6CO2 and Cu2Co5CO2 clusters are absorbed at hollow sites. Co3CO2 and CuCo2CO2 clusters are more stable than their neighbors, while Cu2CO2 and Cu6CO2 clusters display stronger chemical stability. After adsorption, CO2 is activated with the elongation of the C–O bond owing to electrons transfer from Cu–Co clusters to 2[Formula: see text] anti-bonding orbit of CO2. More charge transfer often corresponds to longer C–O bond and larger adsorption energy, and the chemical activity is stronger correspondingly. Magnetic and electronic properties are also discussed.

THEORETICAL INVESTIGATION OF O2 AND H2O CO-ADSORPTION ON CumCon(m+n=2∼7) CLUSTERS

2019 ◽  
Vol 26 (09) ◽  
pp. 1950064
Author(s):  
PEIYING HUO ◽  
XIURONG ZHANG ◽  
ZHICHENG YU ◽  
KUN GAO
Keyword(s):  
Charge Transfer ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Theoretical Study ◽  
Co Adsorption ◽  
Density Functional Method ◽  
Functional Method

A theoretical study was carried out of CumCon-O2-H2O ([Formula: see text]) clusters using density functional method. The results indicate that O2 and H2O molecules are adsorbed at top sites. The presence of H2O promotes more charge transfer to anti-bonding orbitals of O2 molecules which can lead to the elongation of O–O bond. And the effect of charge transfer suggests the occurrence of chemisorption. Comparison between CumCon-O2 and CumCon-O2-H2O, PDOS are also discussed.

Theoretical Study on Charge-Transfer Interaction between Acyl-CoA Dehydrogenase and 3-Thiaacyl-CoA Using Density Functional Method

2006 ◽  
Vol 139 (5) ◽  
pp. 847-855 ◽  
Author(s):  
Takeyuki Tanaka ◽  
Haruhiko Tamaoki ◽  
Yasuzo Nishina ◽  
Kiyoshi Shiga ◽  
Takashi Ohno ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Method ◽  
Functional Method ◽  
Charge Transfer Interaction

4s to 5s and 4p photoexcitation dynamics of K atoms from the surface of helium nanodroplets: a theoretical study

2019 ◽  
Vol 21 (7) ◽  
pp. 3626-3636 ◽  
Author(s):  
Maxime Martinez ◽  
François Coppens ◽  
Manuel Barranco ◽  
Nadine Halberstadt ◽  
Martí Pi
Keyword(s):  
Superfluid Helium ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Method ◽  
Potassium Atom ◽  
Functional Method ◽  
Time Dependent ◽  
Spin Orbit ◽  
Helium Nanodroplets

We study the photodissociation of the potassium atom from a superfluid helium nanodroplet upon 5s 2S or 4p 2P excitation using the time-dependent helium density functional method (He-TDDFT). The results show possible K spin–orbit relaxation.

Theoretical Study of CN Radicals Chemisorption on the Electronic Properties of BC2N Nanotube

2017 ◽  
Vol 48 ◽  
pp. 38-48 ◽  
Author(s):  
Batoul Makiabadi ◽  
Mohammad Zakarianezhad ◽  
Shahin Mohammadzamani
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Band Gap Energy ◽  
Functional Method ◽  
Basis Set ◽  
Hybrid Density Functional ◽  
Cn Radicals ◽  
Covalent Nature

In this work, we have investigated the adsorption behavior of the CN radicals on electronic properties of BC2N nanotube (BC2NNT) by means of the B3LYP hybrid density functional method using 6-31G(d) basis set. The results show that CN radicals can be chemically adsorbed on the nanotube. Based on the energy analysis, the most stable position of CN radical on the nanotube is C1 site. Also, the C-side complexes are more stable than the N-side complexes. We investigated the effects of CN radicals adsorption on the electronic properties of the BC2N nanotube. According to our calculations, band gap energy of the BC2NNT decreases with increasing the number of CN radicals. It is predicted that the conductivity and reactivity of nanotube increase by increasing the number of CN radicals. Based on the NBO analysis, in all complexes charge transfer occurs from nanotube to CN radical. The AIM results show that, the Xtube…YCN interaction has covalent nature. Generally, The BC2N nanotube can be used to as sensor for nanodevice applications.

Crystal Structure and Electronic Properties of Graphite-Like C7N Phase from First-Principles Calculations

2011 ◽  
Vol 268-270 ◽  
pp. 940-945
Author(s):  
Qian Ku Hu ◽  
Hai Yan Han ◽  
Hai Yan Wang ◽  
Qing Hua Wu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Method ◽  
Functional Method ◽  
Stable Phase ◽  
Ambient Conditions ◽  
Electronic Band ◽  
Structural And Electronic Properties

The structural and electronic properties of graphite-like C7N compound have been calculated by using first-principles pseudopotential density functional method for ten possible C7N configurations, which are deduced from graphite and hexagonal boron nitride unit cell. The calculated total energy results show that the configuration C7N-I with AA stacking sequence along the c-axis based on hexagonal BN structure has been shown to be the most stable structure. From the calculated electronic band structures and electron density of states, the monolayer and bulk phase of C7N are expected to show insulating and metal states, respectively. The graphite-like C7N phases have been predicted to be a stable phase at ambient conditions by formation energy and elastic constant calculations. A critical pressure of about 41 GPa is expected for a synthesis of cubic C7N phase from this graphite-like C7N.

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