First-Principles Computational Screening of Dopants to Improve the Deacon Process over RuO2

Zhen Yao; Karsten Reuter

doi:10.1002/cctc.201701313

First-Principles Computational Screening of Dopants to Improve the Deacon Process over RuO2

ChemCatChem ◽

10.1002/cctc.201701313 ◽

2017 ◽

Vol 10 (2) ◽

pp. 465-469 ◽

Cited By ~ 7

Author(s):

Zhen Yao ◽

Karsten Reuter

Keyword(s):

First Principles ◽

Computational Screening ◽

Deacon Process

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Computational screening of phosphite derivatives as high-performance additives in high-voltage Li-ion batteries

RSC Advances ◽

10.1039/c6ra28268g ◽

2017 ◽

Vol 7 (32) ◽

pp. 20049-20056 ◽

Cited By ~ 6

Author(s):

Young-Kyu Han ◽

Jaeik Yoo ◽

Taeeun Yim

Keyword(s):

High Voltage ◽

First Principles ◽

High Performance ◽

First Principles Calculations ◽

Li Ion Batteries ◽

Computational Screening ◽

Screening Protocol ◽

Li Ion ◽

Performance Additives ◽

Additive Materials

We presented a computational screening protocol for the efficient development of cathode-electrolyte interphase (CEI)-forming additive materialsviathe first-principles calculations.

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Combining Neural Network with First-Principles Calculations for Computational Screening of Electrolyte Additives in Lithium-Ion Batteries

Green Energy Materials Handbook ◽

10.1201/9780429466281-7 ◽

2019 ◽

pp. 125-144

Author(s):

Chia-Jung Lee ◽

Ngoc Thanh Thuy Tran ◽

Chih-Ao Liao ◽

Ming-Hsiu Wu ◽

Wen-Dung Hsu

Keyword(s):

Neural Network ◽

Lithium Ion Batteries ◽

First Principles ◽

Lithium Ion ◽

First Principles Calculations ◽

Electrolyte Additives ◽

Computational Screening

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Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts

ACS Catalysis ◽

10.1021/acscatal.0c04045 ◽

2020 ◽

Vol 10 (22) ◽

pp. 13729-13736

Author(s):

Martin Deimel ◽

Karsten Reuter ◽

Mie Andersen

Keyword(s):

Active Site ◽

First Principles ◽

Computational Screening

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Computational screening and first-principles investigations of NASICON-type LixM2(PO4)3 as solid electrolytes for Li batteries

Journal of Materials Chemistry A ◽

10.1039/c7ta08968f ◽

2018 ◽

Vol 6 (6) ◽

pp. 2625-2631 ◽

Cited By ~ 22

Author(s):

Xudong Zhao ◽

Zihe Zhang ◽

Xu Zhang ◽

Bin Tang ◽

Zhaojun Xie ◽

...

Keyword(s):

First Principles ◽

Solid Electrolytes ◽

Computational Screening ◽

Nasicon Type ◽

Li Batteries

Li-containing NASICONs were screened from the Materials Project database and seven kinds of LixM2(PO4)3 are proposed as solid electrolytes for Li batteries.

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First-Principles Computational Screening of Highly Active Pyrites Catalysts for Hydrogen Evolution Reaction through a Universal Relation with a Thermodynamic Variable

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b09294 ◽

2018 ◽

Vol 122 (4) ◽

pp. 2107-2112 ◽

Cited By ~ 12

Author(s):

Joonhee Kang ◽

Jeemin Hwang ◽

Byungchan Han

Keyword(s):

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

Universal Relation ◽

Thermodynamic Variable ◽

Highly Active ◽

Computational Screening

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First-Principles Computational Screening of Perovskite Hydrides for Hydrogen Release

ACS Combinatorial Science ◽

10.1021/acscombsci.9b00108 ◽

2019 ◽

Vol 21 (11) ◽

pp. 736-742

Author(s):

Yuanyuan Li ◽

Jin Suk Chung ◽

Sung Gu Kang

Keyword(s):

First Principles ◽

Hydrogen Release ◽

Computational Screening

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Computational Screening toward Hydrogen Evolution Reaction by the Introduction of Point Defects at the Edges of Group IVA Monochalcogenides: A First-Principles Study

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c02047 ◽

2020 ◽

Vol 11 (18) ◽

pp. 7664-7671

Author(s):

Bo Zhang ◽

Xiuli Fu ◽

Li Song ◽

Xiaojun Wu

Keyword(s):

Hydrogen Evolution ◽

Point Defects ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

First Principles Study ◽

Computational Screening ◽

Group Iva

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Metaphysical First Principles of the Doctrine of Virtue

Kant: <I>The Metaphysics of Morals</I> ◽

10.1017/9781316091388.008 ◽

2018 ◽

pp. 149-182 ◽

Cited By ~ 1

Keyword(s):

First Principles

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Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

Molecular Physics ◽

10.1080/00268979809482281 ◽

1998 ◽

Vol 93 (6) ◽

pp. 947-954 ◽

Cited By ~ 12

Author(s):

C.J. ADAM ◽

S.J. CLARK ◽

M.R. WILSON ◽

G.J. ACKLAND ◽

J. CRAIN

Keyword(s):

First Principles ◽

Torsional Potentials

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A first-principles Hartree-Fock description of MnO at high pressures

Philosophical Magazine B ◽

10.1080/014186398259112 ◽

1998 ◽

Vol 77 (4) ◽

pp. 1063-1075

Author(s):

W. C. Mackrodt, E.-A. Williamson, D. W

Keyword(s):

First Principles ◽

High Pressures ◽

Hartree Fock

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