List of Publications (with AI generated summaries)

Summary: This DFT and AIMD-based study compares the performance of Mo- and W-based (oxy)carbides for HDO of butyric acid. Oxygen on the surface improves C–O bond cleavage and hydrogenation, making Mo₂CO_x the most promising material. DOI: 10.1002/cctc.202500659

Summary: A detailed mechanistic study revealing that butanol dissociation is the rate-limiting step in HDO of butyric acid over Mo₂C. Dopants like Zr and Nb significantly enhance catalytic activity. DOI: 10.1021/acscatal.3c03728

Summary: QMC simulations show strong antiferromagnetic correlation and large stabilization energy in narrow graphene nanoribbons, offering benchmarks for DFT+U methods. DOI: 10.1063/5.0078234

Summary: Mechanical fracture of crystalline inorganics during milling generates radicals that initiate ambient degradation of polypropylene. Preprint: ChemRxiv

Summary: Demonstrates that solvent choice governs bromination selectivity: aqueous media favor α‑bromo products, while methanol gives γ‑substituted esters. DOI: 10.1039/D5SU00037H

Summary: A new mesoporous Cu-aluminate catalyst shows high CO selectivity and thermal stability for the reverse water-gas shift reaction. Manuscript submitted

Summary: Room-temperature catalytic depolymerization of polypropylene using tribochemically activated grinding beads. Mo and Pt catalysts enable high hydrocarbon yields. DOI: 10.1021/jacs.4c07157

Summary: Operando XAS and DFT reveal that isolated Fe³⁺ centers in zeolites become reduced and catalytically active for methane coupling, selectively yielding ethylene and ethane. DOI: 10.1002/anie.202306196

Summary: Comparative computational study of Cr–Cr and B–B bonded systems shows isocyanide undergoes reductive coupling via spin crossover, while CO is less reactive due to strong backbonding. DOI: 10.1021/acs.jpca.1c05185