Ab Initio Study on a Novel Photocatalyst: Functionalized Graphitic Carbon Nitride Nanotube

作者：Pan Hui^*; Zhang Yong Wei; Shenoy Vivek B; Gao Huajian

来源：ACS Catalysis, 2011, 1(2): 99-104.

DOI：10.1021/cs100045u

• graphitic carbon nitride nanotube
• functionalization
• bandgap and optical gap
• visible-light absorption
• photocatalyst
• first-principles calculation

A novel nanomaterial, graphitic carbon nitride nanotube, was designed and studied for its application to photocatalyst by S first-principles calculations; This nanomaterial is semiconducting with size-dependent bandgap and stable in an extreme environment. Most interestingly, its electronic structure with adjustable bandgap,can be easily modified,by fanctionalizing with metal atoms. The calculated electronic and optical properties of functionalized nanotube evidence the narrowed bandgap and optical gap, and enhanced mobility, satisfying basic, prerequisites as a new class of high efficiency photocatalysts for water splitting and other avenues of solar energy utilization. The functionalized nanotubes may enable efficient solar energy conversion in a variety of industrial and environmental applications.

• 出版日期2011-2