Investigation of Tetravalent Cation Doping with (M = Sn4+, Zr4+, and Ge4+) on the Electrochemical Properties of Monoclinic Li3V2(PO4)3 Using First-Principles Calculations

The effect of substitution on the intercalation properties of anatase-structured titania has been investigated in first principles calculations. Ti4+-ions were substituted by Zr4+, Al3+ and Sc3+ respectively and O2- -ions by N3-. For each compound the open circuit voltage profile (OCV) was calculated and compared to anatase. Lithium intercalation proceeds as in pure anatase through a phase separation into a Li-rich and a Li-poor phase in all cases examined here. The Li-content of the phases depends on the nature of the dopant and its concentration. Substitution by N3--ions does not lead to lower potentials, whereas doping with trivalent Sc3+- and Al3+- ions decreases the intercalation voltage. Substitution by tetravalent Zr4+-ions within the range of solubility does not significantly affect the OCV of anatase. A correlation is observed between the predicted equilibrium voltage and the participation of the Ti4+-ions in accommodating the donated electron density upon lithiation.

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Revealing the formation and electrochemical properties of bis(trifluoromethanesulfonyl)imide intercalated graphite with first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp01468j ◽

2018 ◽

Vol 20 (20) ◽

pp. 14124-14132 ◽

Cited By ~ 8

Author(s):

Chol-Jun Yu ◽

Un-Song Ri ◽

Gum-Chol Ri ◽

Jin-Song Kim

Keyword(s):

Electrochemical Properties ◽

First Principles ◽

First Principles Calculations ◽

Activation Barriers ◽

Intercalated Graphite ◽

Formation Energies

The formation energies of TFSI–Cn GICs, electrode voltages, and activation barriers for TFSI migration are obtained with first-principles calculations.

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Understanding the Electrochemical Properties of Li-Rich Cathode Materials from First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b09948 ◽

2015 ◽

Vol 119 (52) ◽

pp. 28749-28756 ◽

Cited By ~ 13

Author(s):

Tingting Cao ◽

Chunsheng Shi ◽

Naiqin Zhao ◽

Chunnian He ◽

Jiajun Li ◽

...

Keyword(s):

Electrochemical Properties ◽

Cathode Materials ◽

First Principles ◽

First Principles Calculations

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Investigation of chloride ion adsorption onto Ti2C MXene monolayers by first-principles calculations

Journal of Materials Chemistry A ◽

10.1039/c7ta09057a ◽

2017 ◽

Vol 5 (47) ◽

pp. 24720-24727 ◽

Cited By ~ 28

Author(s):

Dashuai Wang ◽

Yu Gao ◽

Yanhui Liu ◽

Yury Gogotsi ◽

Xing Meng ◽

...

Keyword(s):

Electrochemical Properties ◽

First Principles ◽

Chloride Ion ◽

Ion Adsorption ◽

First Principles Calculations

MXene monolayers exhibit promising electrochemical properties for Cl-ion batteries.

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Electrochemical Properties and Theoretical Capacity for Sodium Storage in Hard Carbon: Insights from First Principles Calculations

Chemistry of Materials ◽

10.1021/acs.chemmater.8b01390 ◽

2018 ◽

Vol 31 (3) ◽

pp. 658-677 ◽

Cited By ~ 15

Author(s):

Clement Bommier ◽

Xiulei Ji ◽

P. Alex Greaney

Keyword(s):

Electrochemical Properties ◽

First Principles ◽

First Principles Calculations ◽

Hard Carbon ◽

Sodium Storage

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Improved phase stability of the CsPbI3 perovskite via organic cation doping

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01211g ◽

2019 ◽

Vol 21 (21) ◽

pp. 11175-11180 ◽

Cited By ~ 16

Author(s):

Jiajia Zhang ◽

Lei Yang ◽

Yu Zhong ◽

Hequn Hao ◽

Mei Yang ◽

...

Keyword(s):

Phase Stability ◽

First Principles ◽

Organic Cation ◽

First Principles Calculations ◽

Cation Doping

We have studied the effect of organic cation doping with dimethylammonium (DMA+), ethylammonium (EA+), and guanidinium (GA+) on the properties of the CsPbI3 perovskite by performing first-principles calculations.

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