Alkanes are the major constituents of natural gas and crude oil, the feedstocks for the
chemical industry. The efficient and selective activation of C–H bonds can convert abundant …

The exponential increase in computational processor speed, the development of novel
computational architectures, together with the tremendous advances in ab initio theoretical …

Understanding the chemical vapor deposition (CVD) kinetics of graphene growth is
important for advancing graphene processing and achieving better control of graphene …

Kinetic and isotopic measurements for catalysts and conditions that rigorously excluded
transport and thermodynamic artifacts led to a common sequence of elementary steps for …

Microkinetics simulations are presented based on DFT‐determined elementary reaction
steps of the Fischer–Tropsch (FT) reaction. The formation of long‐chain hydrocarbons …

The burgeoning field of nanoscience has stimulated an intense interest in properties that
depend on particle size. For transition metal particles, one important property that depends …

Mechanistic assessments based on kinetic and isotopic methods combined with density
functional theory are used to probe the diverse pathways by which C–H bonds in CH4 react …

This paper presents a detailed analysis of the steam reforming process from first-principles
calculations, supported by insight from experimental investigations. In the present work we …

Driving dry reforming of methane (DRM) reaction by photo-thermal catalysis is a more
gentle, efficient and environmentally friendly process than the traditional thermal catalysis …

Grain boundaries produced during material synthesis affect both the intrinsic properties of
materials and their potential for high‐end applications. This effect is commonly observed in …