First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments

H Ma, XQ Chen, R Li, S Wang, J Dong, W Ke - Acta Materialia, 2017 - Elsevier
There have been extensive experimental observations of the anisotropic corrosion behavior
of metals and alloys, and their mechanisms were assumed to be correlated with the so …

Theoretical understanding of electrochemical phenomena in 2D electrode materials

AK Verma, AM Verma, AG Rajan - Current Opinion in Electrochemistry, 2022 - Elsevier
Abstract Two-dimensional (2D) electrode materials present opportunities to enhance the
efficiencies of electrochemical processes involved in electrocatalytic reactors, batteries, and …

Electrochemical interface reconstruction to eliminate surface heterogeneity for dendrite-free zinc anodes

Z Yang, Q Zhang, C Xie, Y Li, W Li, T Wu, Y Tang… - Energy Storage …, 2022 - Elsevier
Metallic zinc anodes have attracted growing interest for aqueous rechargeable batteries
owing to their high theoretical capacity and low cost. However, the practical application of …

First-principles study of surface orientation dependent corrosion of BCC iron

H Jin, DJ Blackwood, Y Wang, MF Ng, TL Tan - Corrosion Science, 2022 - Elsevier
Using inputs from first-principles calculations, an ab initio model was employed to
investigate crystal orientation dependent corrosion behavior of BCC iron. Results showed …

Theory for electrochemical impedance spectroscopy of heterogeneous electrode with distributed capacitance and charge transfer resistance

S Dhillon, R Kant - Journal of Chemical Sciences, 2017 - Springer
Abstract Abstract Randles-Ershler admittance model is extensively used in the modeling of
batteries, fuel cells, sensors etc. It is also used in understanding response of the …

Visualizing the spatial heterogeneity of electron transfer on a metallic nanoplate prism

W Nie, Q Zhu, Y Gao, Z Wang, Y Liu, X Wang… - Nano Letters, 2021 - ACS Publications
The involvement between electron transfer (ET) and catalytic reaction at the electrocatalyst
surface makes the electrochemical process challenging to understand and control. Even ET …

Modulation of solvation structure and electrode work function by an ultrathin layer of polymer of intrinsic microporosity in zinc ion batteries

J Heo, YE Hwang, G Doo, J Jung, K Shin, DY Koh… - Small, 2022 - Wiley Online Library
Zinc ion batteries are promising candidates for large‐scale energy storage systems.
However, they suffer from the critical problems of insufficient cycling stability due to internal …

[HTML][HTML] Designing zinc deposition substrate with fully preferred orientation to elude the interfacial inhomogeneous dendrite growth

C Xie, Z Yang, Q Zhang, H Ji, Y Li, T Wu, W Li, P Wu… - Research, 2022 - spj.science.org
The development of zinc-ion batteries with high energy density remains a great challenge
due to the uncontrollable dendrite growth on their zinc metal anodes. Film anodes plated on …

Cu vapor-assisted formation of nanostructured Mo2C electrocatalysts via direct chemical conversion of Mo surface for efficient hydrogen evolution reaction …

S Chaitoglou, T Giannakopoulou… - Applied Surface …, 2020 - Elsevier
In order to fulfill the demands for sustainable hydrogen production, novel, more efficient and
inexpensive (precious metal-free) catalysts are thoroughly investigated. In the present study …

First-principles prediction of electrochemical polarization and mechanical behavior in Mg based intermetallics

P Mishra, P Kumar, L Neelakantan, I Adlakha - Computational Materials …, 2022 - Elsevier
Here the electrochemical and mechanical behavior for different Mg based intermetallics (Mg
17 Al 12, Mg Zn 2, Mg 3 N d, Mg 2 S i, Mg 24 Y 5, Mg 2 C a, Mg 12 C e, Mg 12 L a, Mg 2 C u …