arXiv subjects

Chenghua Sun

Publications and source records attributed to Chenghua Sun.

3 recordsLinked to original sources

arXiv2026

Building a physics-aware AI ecosystem for solid-state hydrogen storage materials

Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evolution of hydrogen storage materials (HSMs). Although artificial intelligence (AI) has accelerated materials discovery, current approaches remain constrained by fragmented data, limited physical consistency, and weak integration with experimental validation. Here, we propose a unified framework that integrates coherent data infrastructure, physics-grounded modeling, and AI-driven inverse design within a closed-loop discovery paradigm. By embedding physical constraints and experimental feedback, this approach enables adaptive, physically consistent optimization, thereby establishing a pathway toward autonomous, digital-twin-enabled discovery of HSMs.

cond-mat.mtrl-sci↗

arXiv2022

A Ta-TaS2 monolithic catalyst with robust and metallic interface for superior hydrogen evolution

The use of highly active and robust catalysts is crucial for producing green hydrogen by water electrolysis as we strive to achieve global carbon neutrality. Noble metals like platinum are currently used in industry for the hydrogen evolution reaction (HER), but suffer from scarcity, high price and unsatisfied performance and stability at large current density, restricting their large scale implementations. Here we report the synthesis of a new type of monolithic catalyst (MC) consisting of a metal disulfide (e.g., TaS2) catalyst vertically bonded to a conductive substrate of the same metal by strong covalent bonds. These features give the MC a mechanically robust and electrically near zero resistance interface, leading to an outstanding HER performance including rapid charge transfer and excellent durability, together with a low overpotential of 398 mV to achieve a current density of 2,000 mA cm-2 as required by industry. The Ta TaS2 MC has a negligible performance decay after 200 h operation at large current densities. In light of its unique interface and the various choice of metal elements giving the same structure, such monolithic materials may have broad uses besides catalysis.

cond-mat.mtrl-sci↗

arXiv2016

d2, d3, and d4 M3C2 Transition Metal Carbides (MXenes) as Catalysts for CO2 Conversion into Hydrocarbon Fuels: A Mechanistic and Pre-dictive DFT Study

The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M = Ti, Zr, and Hf) have demonstrated active behaviors for the capture of CO2, the V3C2, Nb3C2, Cr3C2, and Mo3C2 materials exhibit the most promising results for their application in the selective CO2 conversion into CH4, with limiting reaction energies of 1.55, 1.75, 0.69, and 1.24 eV, respectively, at DFT+U computational level plus explicit DFT-D3 dispersion corrections, and specially highlighting the role of Cr3C2 due to its theoretically predicted low over potential. Moreover, important features have been predicted during the first hydrogenation step towards the formation of the OCHO and HOCO radical species, exhibiting spontaneous reaction energies in the OCHO obtaining for such promising carbides from the d3 and d4 groups. Our re-sults provide novel insights in the computer-aided searching of high performance catalysts and the understanding of reaction mech-anisms for CO2. Finally, it is hypothesized that the capture of CO2 along the early step of the reaction is spontaneously produced without pass from a physisorbed state, being the strength of such capture larger than the computed binding energies for the chemi-sorption of H2O, offering encouraging perspectives for the experimental testing of our materials in water environment

cond-mat.mtrl-sci↗