Zeolite-templated carbons as effective sorbents to remove methylsiloxanes and derivatives:A computational screening

作     者：Shiru Lin Kaitlyn A.Jacoby Jinxing Gu Dariana R.Vega-Santander Arturo J.Hernaandez-Maldonado Zhongfang Chen Shiru Lin;Kaitlyn A.Jacoby;Jinxing Gu;Dariana R.Vega-Santander;Arturo J.Hernández-Maldonado;Zhongfang Chen

作者机构：Department of ChemistryUniversity of Puerto RicoRío PiedrasSan JuanPR 00931USA Department of Chemistry&BiochemistryElizabethtown CollegeElizabethtownPA 17022USA Department of Chemical EngineeringUniversity of Puerto RicoMayaguez CampusMayaguezPR 00681USA 

出 版 物：《Green Energy & Environment》 (绿色能源与环境（英文版）)

年 卷 期：2021年第6卷第6期

页      面：884-892页

核心收录：

学科分类：083002[工学-环境工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 081702[工学-化学工艺] 07[理学] 08[工学] 0817[工学-化学工程与技术] 09[农学] 0903[农学-农业资源与环境] 0713[理学-生态学] 

基　　金：financially supported by NASA(Grant80NSSC17M0047) NSF(REU 1757365) partially supported by an Institutional Development Award(IDeA)INBRE Grant Number P20GM103475 from the National Institute of General Medical Sciences(NIGMS) a component of the National Institute of Health(NIH) the Bioinformatics Research Core of the INBRE supported by the office of science of the U.S.DOE under Contract No.DE-AC0500OR22750 and DE-AC02-05CH11231 

主　　题：Zeolite-templated carbons Contaminants of emerging concern Methylsiloxanes GCMC simulations Density functional theory calculations 

摘      要：Though widely used in our daily lives,volatile methylsiloxanes and derivatives are emerging contaminants and becoming a high-priority environment and public health *** effective sorbent materials can remove siloxanes in a cost-effective ***,by means of Grand Canonical Monte Carlo(GCMC)simulations,we evaluated the potentials of the recently proposed 68 stable zeolite-templated carbons(ZTCs)(PNAS 2018,115,E8116-E8124)for the removal of four linear methylsiloxanes and derivatives as well as two cyclic methylsiloxanes by the calculated average loading and average adsorption energy *** ZTCs,namely ISV,FAU1,FAU3,and H8326836,were identified with the top 50%adsorption performance toward all the six targeted contaminants,which outperform activated *** first principles computations revealed that steric hindrance,electrostatic interactions(further enhanced by charge transfer),and CH-p interactions account for the outstanding adsorption performance of these *** work provides a quick procedure to computationally screen promising ZTCs for siloxane removal,and help guide future experimental and theoretical investigations.