arXiv subjects

Xun Geng

Publications and source records attributed to Xun Geng.

2 recordsLinked to original sources

arXiv2026

Spin State versus Potential of Zero Charge as Predictors of Density-Dependent Oxygen Reduction in M-N-C Electrocatalysts

Metal-site density strongly influences oxygen reduction activity and selectivity in M-N-C electrocatalysts, but the descriptors that predict these trends remain under debate. Here, we compare spin state and the potential of zero charge as predictors of density-dependent oxygen reduction behavior in Fe-N-C and Co-N-C catalysts. Using constrained-magnetization calculations combined with Landau analysis, we find that the ground-state magnetic moments vary only weakly across a broad range of metal-site densities, suggesting that magnetic descriptors alone cannot account for the pronounced performance changes. In contrast, explicit-solvent simulations reveal systematic density-dependent shifts in PZC, which alter the interfacial electric field and thereby modulate field-sensitive adsorption energetics of ORR intermediates. Incorporating these PZC shifts into a pH-field-coupled microkinetic model captures the density-dependent activity trends and reproduces the experimentally observed increase in two-electron selectivity at lower site densities under acidic conditions. Experimental PZC measurements further support the predicted trend. Together, these results show that PZC is a more effective predictor than spin state for density-dependent oxygen reduction activity and selectivity in M-N-C electrocatalysts.

cond-mat.mtrl-sci↗

arXiv2023

Spin-Orbital Coupling in All-Inorganic Metal-Halide Perovskites: the Hidden Force that Matters

Highlighted with improved long-term thermal and environmental stability, all-inorganic metal halide perovskites exhibit tunable physical properties, cost-effective synthesis, and satisfactory optoelectronic performance, attracting increasing research interests worldwide. However, a less explored feature of these materials is their strong spin-orbit coupling (SOC), which is the hidden force influencing not only band structure but also properties including magnetoresistance, spin lifetime and singlet-triplet splitting. This review provides an overview of the fundamental aspects and the latest progress of the SOC and debate regarding Rashba effects in all-inorganic metal halide perovskites, providing critical insights into the physical phenomena and potential applications. Meanwhile, crystal structures and photophysics of all-inorganic perovskite are discussed in the context of SOC, along with the related experimental and characterization techniques. Furthermore, a recent understanding of the band topology in the all-inorganic halide perovskites is introduced to push the boundary even further for the novel applications of all-inorganic halide perovskites. Finally, an outlook is given on the potential directions of breakthroughs via leveraging the SOC in halide perovskites.

cond-mat.mtrl-sci↗