Compensation between Surface Energy and hcp/fcc Phase Energy of Late Transition Metals from First-Principles Calculations

The promising aspects of iron in synthetic chemistry are being explored for three-four decades as a green and eco-friendly alternative to late transition metals. This present review unveils these rich iron-chemistry towards different transformations.

Download Full-text

Interaction mode of bridging ‘C2’ units in dinuclear complexes of late transition metals in low oxidation states: a theoretical approach †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a704480a ◽

1997 ◽

pp. 4773-4782 ◽

Cited By ~ 7

Author(s):

Paola Belanzoni ◽

Nazzareno Re ◽

Antonio Sgamellotti ◽

Carlo Floriani

Keyword(s):

Transition Metals ◽

Theoretical Approach ◽

Oxidation States ◽

Dinuclear Complexes ◽

Late Transition Metals ◽

Interaction Mode ◽

Late Transition

Download Full-text

Understanding Deviations in Hydrogen Solubility Predictions in Transition Metals through First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b05469 ◽

2015 ◽

Vol 119 (34) ◽

pp. 19642-19653 ◽

Cited By ~ 13

Author(s):

Kyoungjin Lee ◽

Mengyao Yuan ◽

Jennifer Wilcox

Keyword(s):

Transition Metals ◽

First Principles ◽

Hydrogen Solubility ◽

First Principles Calculations ◽

Solubility Predictions

Download Full-text

SURFACE ENERGY ENGINEERING OF Cu SURFACE BY STRAIN: FIRST-PRINCIPLES CALCULATIONS

Surface Review and Letters ◽

10.1142/s0218625x13500546 ◽

2013 ◽

Vol 20 (06) ◽

pp. 1350054 ◽

Cited By ~ 4

Author(s):

L. HE ◽

Y. W. LIU ◽

W. J. TONG ◽

J. G. LIN ◽

X. F. WANG

Keyword(s):

Surface Energy ◽

First Principles ◽

Strain Distribution ◽

First Principles Calculations ◽

Surface Energies ◽

Energy Engineering

Surface energies of strained Cu surfaces were studied systematically using first-principles methods. Results showed that the strain-stabilization of Cu surface was anisotropic and strongly related to the strain distribution. This strain-induced approach could be used as an effective way to engineer the surface energies of metals.

Download Full-text

Fe2CS2 MXene: a promising electrode for Al-ion batteries

Nanoscale ◽

10.1039/c9nr08906c ◽

2020 ◽

Vol 12 (9) ◽

pp. 5324-5331 ◽

Cited By ~ 5

Author(s):

Sangjin Lee ◽

Sung Chul Jung ◽

Young-Kyu Han

Keyword(s):

Transition Metals ◽

Ion Transport ◽

Fold Increase ◽

Late Transition Metals ◽

Late Transition

Using late transition metals and sulfur termination groups for MXene leads to 104-fold increase in Al-ion transport and 2.2-fold increase in Al-ion capacity, respectively.

Download Full-text