scholarly journals First-principles calculations of ZnO polar surfaces and N adsorption mechanism

2010 ◽  
Vol 59 (6) ◽  
pp. 4170
Author(s):  
Li Qi ◽  
Fan Guang-Han ◽  
Xiong Wei-Ping ◽  
Zhang Yong
Keyword(s):  
First Principles ◽  
Adsorption Mechanism ◽  
First Principles Calculations ◽  
Polar Surfaces

Insight into adsorption mechanism of water on tricalcium silicate from first-principles calculations

2022 ◽  
Vol 152 ◽  
pp. 106684
Author(s):  
Yunjian Li ◽  
Haoqiang Ai ◽  
Kin Ho Lo ◽  
Youchao Kong ◽  
Hui Pan ◽  
...  
Keyword(s):  
First Principles ◽  
Adsorption Mechanism ◽  
Tricalcium Silicate ◽  
First Principles Calculations ◽  
Insight Into

scholarly journals Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 43940-43949
Author(s):  
Trang Nguyen-Thuy ◽  
Phong Le-Hoang ◽  
Nam Hoang Vu ◽  
Thong Nguyen-Minh Le ◽  
Tan Le Hoang Doan ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Dft Method ◽  
First Principles Calculations ◽  
Microscopic Mechanism ◽  
Functional Theory ◽  
Metal Organic

The microscopic mechanism of the H2 adsorption of two Mg-MOF-74 isoreticular frameworks, one with a benzenedicarboxylate linker and the other with a dihydroxyfumarate linker, were studied on the basis of density functional theory (DFT) method.

scholarly journals Adsorption of Toxic Heavy Metal Methylmercury (MeHg) on Germanene in Aqueous Environment: A First-Principles Study

2021 ◽  
Vol 21 (6) ◽  
pp. 1484
Author(s):  
Muhammad Rifqi Al Fauzan ◽  
Trias Prima Satya ◽  
Galih Setyawan ◽  
Imam Fahrurrozi ◽  
Fitri Puspasari ◽  
...  
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
Adsorption Mechanism ◽  
Adsorption Process ◽  
Water Molecules ◽  
Aqueous Environment ◽  
First Principles Calculations ◽  
Toxic Heavy Metal ◽  
Structural And Electronic Properties ◽  
Spontaneous Reaction

We perform first-principles calculations to investigate the adsorption process of methyl mercury (MeHg) on germanene with the presence of water molecules. We calculate the formation energy and density of states to determine the effect of the adsorption of MeHg on the structural and electronic properties of germanene. Our results show that MeHg is chemisorbed on germanene through a spontaneous reaction. The calculated formation energy of the system is -1.61 eV. We also carry out charge distribution and charge transfer calculations based on the Mulliken model to understand the adsorption mechanism of MeHg.

Adsorption mechanism of chlorides on carbon nanotubes based on first-principles calculations

2013 ◽  
Vol 580 ◽  
pp. 94-98 ◽  
Author(s):  
Weihui Liu ◽  
Shunfu Xu ◽  
Xinghua Zhao ◽  
Guang Yuan ◽  
Hidenori Mimura
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Adsorption Mechanism ◽  
First Principles Calculations

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

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