Alloying has long been used as a promising methodology to improve the catalytic
performance of metallic materials. In recent years, the field of alloy catalysis has made …

Alkyne semi-hydrogenation is extremely significant for the production of polymer-grade
ethylene and lots of fine chemicals in modern industry. Many efforts had been devoted to …

This article presents an overview of the research highlights in graphene synthesis by CVD.
The growth mechanisms over transition metals and alloys (with emphasis on Cu and Cu …

A generalized solid-state nudged elastic band (G-SSNEB) method is presented for
determining reaction pathways of solid–solid transformations involving both atomic and unit …

A method is presented for generating a good initial guess of a transition path between given
initial and final states of a system without evaluation of the energy. An objective function …

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

Methane catalytic decomposition is a promising process that simultaneously produces COx-
free hydrogen and carbon nanomaterial. The hydrogen produced can be consumed directly …

The thermocatalytic decomposition (TCD) of methane is considered as a milestone towards
the production of valuable CO x-free hydrogen and carbon nanomaterials without the use of …

To enable the study of hydrocarbon reactions catalyzed by nickel surfaces and particles
using reactive molecular dynamics on thousands of atoms as a function of temperature and …

We have performed first-principle density functional theory calculations to investigate how a
subsurface transition metal M (M= Ni, Co, or Fe) affects the energetics and mechanisms of …