Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations

In this paper, the structural, electronic, magnetic and optical properties of alkaline earth metal (AEM) atom-doped monolayer graphene are investigated using first-principles calculations.

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Spin polarization properties of benzene/graphene with transition metals as dopants: First principles calculations

Applied Surface Science ◽

10.1016/j.apsusc.2018.01.180 ◽

2018 ◽

Vol 439 ◽

pp. 1158-1162 ◽

Cited By ~ 8

Author(s):

X.B. Yuan ◽

Y.L. Tian ◽

X.W. Zhao ◽

W.W. Yue ◽

G.C. Hu ◽

...

Keyword(s):

Transition Metals ◽

Spin Polarization ◽

First Principles ◽

First Principles Calculations

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[P116] Alloying-related trends of early transition metals on the phase stability and mechanical properties of TiN system from first-principles calculations

Calphad ◽

10.1016/j.calphad.2015.01.203 ◽

2015 ◽

Vol 51 ◽

pp. 410

Author(s):

Pengfei Ou ◽

Jiong Wang ◽

Shunli Shang ◽

Yong Du

Keyword(s):

Mechanical Properties ◽

Transition Metals ◽

Phase Stability ◽

First Principles ◽

First Principles Calculations ◽

Early Transition

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Role of alkaline earth metals adsorption on capped single-walled carbon nanotubes based on first-principles calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2012.09.030 ◽

2013 ◽

Vol 408 ◽

pp. 46-50 ◽

Cited By ~ 3

Author(s):

Weihui Liu ◽

Shunfu Xu ◽

Guang Yuan ◽

Yan Xu

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Alkaline Earth ◽

Single Walled Carbon Nanotubes ◽

Alkaline Earth Metals ◽

First Principles Calculations ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes ◽

Metals Adsorption

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Effect of Incorporated Alkaline and Alkaline Earth Elements on the Structural and Electronic Properties of Cordierite by First Principles Calculations

Journal of the Ceramic Society of Japan ◽

10.2109/jcersj.114.199 ◽

2006 ◽

Vol 114 (1326) ◽

pp. 199-204 ◽

Cited By ~ 1

Author(s):

Jun HASEGAWA ◽

Miho ITO ◽

Shohei ITOH ◽

Tetsuo KONDO

Keyword(s):

Electronic Properties ◽

First Principles ◽

Alkaline Earth ◽

First Principles Calculations ◽

Alkaline Earth Elements ◽

Structural And Electronic Properties

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Computational Screening of Alkali, Alkaline Earth, and Transition Metals Alkoxide-Functionalized Metal–Organic Frameworks for CO2 Capture

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b05334 ◽

2018 ◽

Vol 122 (33) ◽

pp. 19015-19024 ◽

Cited By ~ 7

Author(s):

Jianbo Hu ◽

Yang Liu ◽

Jing Liu ◽

Chenkai Gu

Keyword(s):

Transition Metals ◽

Co2 Capture ◽

Alkaline Earth ◽

Metal Organic Frameworks ◽

Computational Screening ◽

Metal Organic

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Structural, mechanical and electronic properties study on group 5 transition metals ternary mononitrides from first-principles calculations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2019.152246 ◽

2020 ◽

Vol 813 ◽

pp. 152246 ◽

Cited By ~ 3

Author(s):

Lei Chen ◽

Junlian Xu ◽

Meiguang Zhang ◽

Zengrun Wen ◽

Zhenyi Jiang

Keyword(s):

Transition Metals ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Group 5

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Correlations of Equilibrium Properties and Electronic Structure of Pure Metals

Materials ◽

10.3390/ma12182932 ◽

2019 ◽

Vol 12 (18) ◽

pp. 2932

Author(s):

Jianhong Dai ◽

Dongye He ◽

Yan Song

Keyword(s):

Electronic Structure ◽

Transition Metals ◽

Bulk Modulus ◽

Critical Point ◽

First Principles ◽

Cohesive Energy ◽

First Principles Calculations ◽

Structure Parameter ◽

Valence Transition ◽

Pure Metals

First principles calculations were carried out to study the equilibrium properties of metals, including the electrons at bonding critical point; ebcp; cohesive energy; Ecoh; bulk modulus; B; and, atomic volume; V. 44 pure metals, including the s valence (alkali), p valence (groups III to V), and d valence (transition) metals were selected. In the present work, the electronic structure parameter ebcp has been considered to be a bridge connecting with the equilibrium properties of metals, and relationships between ebcp and equilibrium properties (V; Ecoh; and B) are established. It is easy to estimate the equilibrium properties (Ecoh; V, and B) of pure metals through proposed formulas. The relationships that were derived in the present work might provide a method to study the intrinsic mechanisms of the equilibrium properties of alloys and to develop new alloys.

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