pH-dependence of hydrogen binding on Pt-electrode.
Hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) are both 2 orders slower in alkaline electrolyte than in acidic electrolyte, but no explanation has been provided. We carried out Ab Initio Molecular Dynamics (AIMD) with explicit considerations of solvent and applied voltage to in situ simulate water/Pt(100) interface in the condition of under-potential adsorption of hydrogen. We find that the changes in water adsorption cause pH-dependent hydrogen binding on a noble metal and surface water play critical role in modifying electrochemical reactions. These findings provide a guideline in designing advanced HER/HOR catalysts targeting for alkaline electrolytes.

Structure and ionic diffusion in PEO-LiTFSI polymer electrolyte.
In our computational simulation work, a number of PEO-LiTFSI polymer structures was built and the corresponding ionic diffusion coefficients, consistent with experimental data, were predicted across a range of ion concentrations, temperatures, and molecular weights. The obtained results show that the intrachain ionic diffusion is the most probable mode near the battery operating temperature around 360 K, but the long-range ionic diffusion to great extent depends on the polymer backbone motion and interchain hopping diffusion.

Reactive dynamics on solid Li-electrode/Li₆PS₅Cl-electrolyte interface.
Superionic Li₆PS₅Cl ceramics are unstable in contact with Li and decompose with formation of multiple phases. The main decomposition products are Li₂S, Li₃P, LiCl, and possibly LiP. The observed quick decomposition is attributed to the weak bonding between P and S. On the basis of our study and earlier obtained experimental results, we conclude that the chemical instability may be an intrinsic problem of P−S-based solid electrolytes when they are in contact with Li-metal.

Reactive dynamics on a triple-phase boundary in a SOFC.
Reactive molecular dynamics were performed on the H₂/Ni/YSZ and C₄H₁₀/Ni/YSZ triple-phase boundary (TPB) systems. The simulations indicate amorphization of the Ni surface, partial decohesion (delamination) at the interface, and coking, which have indeed all been observed experimentally. They also allowed us to derive the mechanism of the butane conversion at the Ni/YSZ interface. Many steps of this mechanism are similar to the pyrolysis of butane. The products found in our simulations are similar to those obtained in experiment.

Annealing kinetics of lithium dendrites.
We showed that heating lithium dendrites reduces the representative dendrites length up to 36%. NVT reactive dynamics simulations on three-dimensional glass phase dendrites produced by our coarse grained Monte Carlo method revealed that for any given initial dendrite morphology, there is a unique stable atomic arrangement for a certain range of temperature, combined with rapid morphological transition (∼10 ps) within quasi-stable states involving concurrent bulk and surface diffusions.

Unusual hydrogen atom display in solid acids.
Studying crystal structures of superprotonic phases of alkali metal hydrogen sulfates and selenates (solid acids), a very unusual phenomenon has been revealed. The essence of this phenomenon is that the dynamically disordered hydrogen atoms with very low position occupancies are clearly seen in the electron density maps. To explain this result, a concept about dynamic twinning in the superprotonic phases of solid acids was introduced.