Investigating Spillover Energy as a Descriptor for Single-Atom Alloy Catalyst Design.

The identification of thermodynamic descriptors of catalytic performance is essential for the rational design of heterogeneous catalysts. Here, we investigate how spillover energy, a descriptor quantifying whether intermediates are more stable at the dopant or host metal sites, can be used to design single-atom alloys (SAAs) for formic acid dehydrogenation. Using theoretical calculations, we identify NiCu as a SAA with favorable spillover energy and demonstrate that formate intermediates produced after the initial O-H activation are more stable at Ni sites where rate-determining C-H activation occurs.

Confinement Effect of Random Copolymers of 4--Butylstyrene and 4-Acetoxystyrene with Different Compositions.

We observe that the confinement effect of polymer films can saturate with polymer-substrate interaction. Thickness dependences of the glass transition temperature, (), of random copolymer films of 4--butylstyrene (TBS) and 4-acetoxystyrene (AS) supported by silica (SiOx) were measured for different TBS concentrations, . For 0 ≤ ≤ 0.