催化作用
锐钛矿
密度泛函理论
过渡金属
基质(水族馆)
材料科学
二氧化钛
光催化
金属
化学工程
Atom(片上系统)
钛
纳米技术
化学
计算化学
冶金
地质学
工程类
嵌入式系统
海洋学
生物化学
计算机科学
作者
Tianyi Wang,Siyao Qiu,Zhongxu Dai,Rosalie K. Hocking,Chenghua Sun
标识
DOI:10.1016/j.apsusc.2020.147362
摘要
Titanium dioxide (TiO2) is an excellent photocatalyst. This work aims to explore its application as the substrate for single-atom catalysts. Twelve transition metals (Ag, Au, Co, Cr, Cu, Fe, Nb, Ni, Mn, Pd, Pt and V) have been loaded on anatase TiO2(1 0 1) and (0 0 1), followed by stability and d-band studies under the scheme of density functional theory. With respect to TiO2(1 0 1), lowly coordinated oxygen on (0 0 1) offers extremely strong capacity to fix single metals, resulting in outstanding stability and strong interfacial bonding. Consequently, (0 0 1) has been identified as an excellent substrate to load single-metal catalysts.
科研通智能强力驱动
Strongly Powered by AbleSci AI