催化作用
吸附
甲酸
活化能
化学
密度泛函理论
量子点
反应速率常数
动力学
活动站点
带隙
活动中心
电催化剂
化学工程
材料科学
纳米技术
无机化学
物理化学
计算化学
物理
有机化学
光电子学
工程类
量子力学
电化学
电极
作者
Yali Guo,Yonghua Cheng,Xingchuan Li,Qingqing Li,Xiaotian Li,Ke Chu
标识
DOI:10.1016/j.jhazmat.2021.127053
摘要
[email protected] quantum dots ([email protected]), as novel flower-like hybrid materials, were firstly prepared through a simple reduction method. The [email protected] exhibited an outstanding catalytic performance for Cr (VI) reduction with a low activation energy (Ea = 18.9 kJ mol−1) and a high kinetic constant (k = 0.4779 min−1) in the presence of formic acid (HCOOH). Density functional theory calculations demonstrated that [email protected] exhibited an upshift of d-band center of active Ni atoms to promote the adsorption of both HCOOH and active H atoms, as well as an improved conductivity to boost the catalytic reaction kinetics, leading to the most favorable catalytic performance. This work may open up a new avenue towards the design and synthesis of novel MQDs-based hybrid catalysts for wastewater treatment.
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