欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
金属有机骨架是一种新型的温室气体CO2吸附材料。本文采用密度泛函理论（DFT）方法研究C02在MOF-5有机链上的6种不同吸附位置及其3种不同构型下的吸附行为。考虑GGA水平下三种不同泛函对计算结果的影响，对比发现GGA／PW91泛函能够较好地计算CO2分子与有机链原子之间的弱范德华力；发现CO2分子与苯环边相交以及与苯环上的碳原子平行是两种吸附能最大的构型；利用Br原子替代苯环上的H原子可以显著增强对CO2分子的吸附能力，为设计具有较高CO2吸附能力的MOFs材料提供理论依据。
英文摘要：
Metal organic frameworks （MOFs） are a new class of porous materials, which have been extensively used to capture CO2 from flue gas. Density functional theory （DFT） has been used to investigate the adsorption behaviors of CO2 on linkers of MOF-5. Six different adsorption sites and three different configurations of CO2 are considered in detail. The comparison of different functionals in GGA level showed that GGA/PW91 was adaptable to calculate the weak van der Waals forces between CO2 molecule and the linker. Two most stable configurations were found, one was the position above on the edge of the benzene ring with CO2 molecule cross attack and the other was the position above on the carbon atom of the benzene ring with CO2 molecule parallel attack. The adsorption strength was enhanced by substituting the H atom of benzene ring by Br atom. The results provide a theory basis for designing and synthesizing new MOF materials possessing higher CO2 adsorption capacity.
同期刊论文项目
同项目期刊论文
Comparison of CaO's effect on the fate of heavy metals during thermal treatment of two typical types
A TEMOM model to simulate nanoparticle growth in the temporal mixing layer due to Brownian coagulati
Pyrolysis and dehalogenation of plastics from waste electrical and electronic equipment (WEEE): a re
A study of non-isothermal kinetics of limestone decomposition in air (O2/N2) and oxy-fuel (O2/CO2) a
The DRESOR method for radiative heat transfer in a one-dimensionalmedium with variable refractive in
Characteristics of the Temperature Distribution and Product Gas Evolving of an Updraft Biomass Gasif
Kinetic vaporization of heavy metals during fluidized bed thermal treatment of municipal solid waste
Estimating soot volume fraction and temperature in flames using stochastic particle swarm optimizati
Principles of optimization of combustion by radiant energy signaland its application in a 660MWe dow
A simple moment model to study the effect of diffusion on the coagulation of nanoparticles due to br
Evolution of aromatic structures during the reforming of bio-oil: Importance of the interactions amo
Feasibility Study on Accessorial Limestone Injection Desulfurization System on Large Capacity Boiler
Effect of residence time on chemical and structural properties of hydrochar obtained by hydrothermal
Assessment of pyrolysis polygeneration of biomass based on major components: Product characterizatio
Numerical simulation of particle capture process of fibrous filters using Lattice Boltzmann two-phas
Simulation of the flow around an upstream transversely oscillating cylinder and a stationary cylinde
Enhanced cyclic stability of CO2 adsorption capacity of CaO-based sorbents using La2O3 or Ca12Al14O3
Moderate or Intense Low-Oxygen Dilution Oxy-combustion Characteristics of Light Oil and Pulverized C
Effects of hydrogen addition on entropy generation in ultra-lean counter-flow methane-air premixed c
Analysis of entropy generation in hydrogen-enriched ultra-lean counter-flow methane–air non-premixed
Simulated investigation of chemical looping combustion with coal-derived syngas and CaSO4 oxygen car
Efficient Desulfurization In O2/Co2 Combustion: Dependence On Combustion Conditions And Sorbent Prop
~Efficient Desulfurization in a New Scheme of Oxyfuel Combined with Partial CO2 Removal from Recycle
Characterization of natural copper ore as oxygen carrier inchemical-looping with oxygen uncoupling o
Mechanism study of reaction between CO and NiO(0 0 1) surface during chemical-looping combustion: Ro
Super-low NO Emission in a New Scheme of Oxy-fuel/MILD Combustion, Part I: Influence of Combustion C
First and second law analysis of hydrogen-air counter-flow diffusion combustion in various combustio
Effect of Functionalized Linker on CO2 Binding in Zeolitic Imidazolate Frameworks: Density Functiona
Morphological Changes of Pure Micro- and Nano-Sized CaCO3 during a Calcium Looping Cycle for CO2 Cap
Density functional theory study of mercury adsorption on V2O5 (001) surface with implications for ox
Characterization and evaluation of Fe2O3/Al2O3 oxygen carrier prepared by sol-gel combustion synthes
~A pilot scale study on co-capture of SO2 and NOx in O2/CO2 recycled coal combustion and techno-econ
Numerical simulation of flameless premixed combustion with an annular nozzle in a recuperative furna
~Scheme of O2/CO2 Combustion with Partial CO2 Removal from Recycled Gas. Part 1: Superlow NO Emissio
Distributed parameters modeling for evaporation system in a once-through coal-fired twin-furnace boi
Simulation of filtration process for multi-fiber filter using the Lattice-Boltzmann two-phase flow m
Effect of catalysts on the reactivity and structure evolution of char in petroleum coke steam gasifi
Analytical solution of TEMOM model for particle population balance equation due to Brownian coagulat
Effect of Support Material on Carbonation and Sulfation of Synthetic CaO-Based Sorbents in Calcium L
The effect of Ca on distribution of nitrogen species during coal pyrolysis in N2, CO2 and Ar atmosph
Improvement of the CO2 Absorption Performance Using Ionic Liquid [NH(2)emim][BF4] and [emim][BF4]/[b
Experimental investigation on simultaneous measurement of temperature distributions and radiative pr
Lattice Boltzmann simulation of the convective heat transfer from a stream-wise oscillating circular
Numerical study of turbulent double-diffusive natural convection in a square cavity by LES-based lat
First and second thermodynamic-law analyses of hydrogen-air counter-flow diffusion combustion in var
Implementation of tridirectional large lateralshearing displacement interferometryin temperature mea
Experimental detection of radiative energy signal from a supercharged marineboiler and simulation on
Improvement of CO2 Absorption Performance Using Ionic Liquid [NH2emim] [BF4] and [emim][BF4]/[bmim][
DISTRIBUTED PARAMETER MODELING AND THERMAL ANALYSIS OF A SPIRAL WATER WALL IN A SUPERCRITICAL BOILER
Combustion behaviours of tobacco stem in a thermogravimetric analyser and a pilot-scale fluidized be
Effect of kaolin additive on PM2.5 reduction during pulverized coal combustion: Importance of sodium
Effects of chemical forms of Alkali and Alkaline Earth Metallic Species on the char ignition tempera
Vaporization of heavy metals during thermal treatment of model solid waste in a fluidized bed incine
Relationship between nitrogenous species in coals and volatile nitrogen‐containing yields during pyr
Super-low NO Emission in a New Scheme of Oxy-fuel/MILD Combustion, Part II: Contributions of Various
CO2 capture of limestone modified by hydration-dehydration technology for carbonation/calcination lo
Release characteristics of alkali and alkaline earth metallic species duringbiomass pyrolysis and st
Two-dimensional distributions of temperature and soot volume fraction inversed from visible flame im
期刊信息
位置：