Summary: The research investigates the hydrodeoxygenation (HDO) mechanism of butyric acid over molybdenum carbide (Mo2C) and identifies butanol dissociation as the rate-determining step. It finds that Zr- and Nb-doped Mo2C catalysts exhibit enhanced HDO activity, establishing linear-scaling relationships between dopant properties and catalytic performance, which aids in the rational design of more efficient Mo2C catalysts.
Summary: The research investigates the ground-state properties of the narrowest zigzag graphene nanoribbon using quantum Monte Carlo (QMC) calculations, revealing that it is a correlated system with antiferromagnetically ordered localized π electrons. The study finds significant antiferromagnetic stabilization energy and magnetization, indicating that these correlations may persist above room temperature, and suggests a suitable Hubbard repulsion strength for density functional theory (DFT) applications.
Summary: The research investigates the non-oxidative coupling of methane over iron-containing zeolites, specifically MFI and CHA topologies, which show high selectivity for ethylene and ethane. The study reveals that isolated Fe3+ centers in the zeolite framework are reduced to active sites during the reaction, with methyl radicals identified as key intermediates leading to ethane and ethylene production.
Summary: The research analyzes the reductive coupling of isocyanide and CO using Cr-Cr quintuple bonded and B-B multiple bonded complexes, highlighting how the donor-acceptor capabilities of the ligands influence product distributions. It finds that while CO does not facilitate C-C coupling due to strong π-back bonding, isocyanide allows for a spin transition leading to various products.