Abstract

Carbon nanomaterials (CNMs) are outstanding photocatalysts for tackling environmental issues, however, their pristine forms possess poor dispersibility and limited stability under photocatalytic conditions. The impediments of using CNMs in environmental applications can be challenged by covalent coupling and elemental doping. With these caveats in mind, we address our perspectives from chemistry and engineering concepts to benefit from CNMs in water decontamination. Compiled data from density functional theory (DFT) and molecular dynamics simulation support that the changes in the physicochemical properties can enhance the durability and functionality of CNMs in environmental remediation. This review critically analyzes experimental and theoretical approaches related to the functionalization of CNMs by covalent coupling and elemental doping for environmental photocatalysis.

摘要

碳纳米材料（CNMs）是解决环境问题的杰出光催化剂，然而，它们的原始形式在光催化条件下具有较差的分散性和有限的稳定性。在环境应用中使用 CNM 的障碍可以通过共价耦合和元素掺杂来挑战。考虑到这些注意事项，我们从化学和工程概念的角度阐述了我们的观点，以从水净化中的 CNM 中获益。来自密度泛函理论 (DFT) 和分子动力学模拟的汇编数据支持物理化学性质的变化可以增强 CNM 在环境修复中的耐久性和功能。