Combination of High-Throughput Screening and Assembly to Discover Efficient Metal–Organic Frameworks on Kr/Xe Adsorption Separation

吸附 金属有机骨架 材料科学 多孔性 纳米技术 化学物理 化学 物理化学 氙气 有机化学 复合材料
作者
Xin-ming Du,Songtao Xiao,Xin Wang,Xi Sun,Yufei Lin,Qiang Wang,Guang‐Hui Chen
出处
期刊:Journal of Physical Chemistry B [American Chemical Society]
卷期号:127 (38): 8116-8130 被引量:2
标识
DOI:10.1021/acs.jpcb.3c03139
摘要

Recycling Kr and Xe from used nuclear fuel (UNF) is conducive to regenerating economy and protecting the environment, and it is urgent to screen or design high-performance cutting-edge metal-organic framework (MOF) materials for Kr/Xe adsorption separation. After grand canonical Monte Carlo (GCMC) simulations of Kr/Xe adsorption separation on 11,000 frameworks in CoRE MOFs (2019), the important structure-adsorption property relationship (SAPR) was induced; that is, the porosity (φ) at 0.30-0.40, LCD/PLD at 1.00-1.49, density (ρ) range between 1.20 and 2.30 g/cm3, and PLD at 2.40-3.38 Å can be utilized to screen for high-performance G-MOFs and hMOFs. In addition, the key "genes" (metal nodes and linkers) of MOFs determining the Kr/Xe adsorption separation were data-mined by a machine learning technique, which were assembled into novel MOFs. After comprehensive consideration of thermal stability and the adsorbent performance score (APS), eight promising MOFs on Kr/Xe separation with the APS more than 1290.89 were screened out and assembled, which are better than most of the reported frameworks. Note that the adsorption isotherms of these MOFs on Kr and Xe belong to type I curve with the thermodynamic equilibrium mechanism on Kr/Xe based on the confinement effect. Furthermore, according to the electronic structure calculations of the independent gradient model based on Hirshfeld partition (IGMH) and energy decomposition analysis, it is found that the interactions between guests and frameworks are vdW forces with dominant induction energy (Eind). In addition, the electrostatic potential gradients of frameworks are generally linearly negative correlated with Kr uptakes. Therefore, both the geometrical and electronic structures dominate the adsorption separation performance on Kr/Xe. Interestingly, these eight MOFs are also suitable for the separation of CH4/H2 with considerable selectivities and CH4 uptakes of up to 2566.67 and 3.04 mmol/g, respectively. Herein, the accurately constructed SAPR and material genomics strategy should be helpful for the experimental discovery of novel MOFs on Kr/Xe separation experimentally.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
潘善若发布了新的文献求助10
1秒前
caicai完成签到,获得积分10
2秒前
CodeCraft应助廉凌波采纳,获得10
3秒前
5秒前
仁爱水之完成签到 ,获得积分10
5秒前
丫丫完成签到,获得积分10
7秒前
7秒前
7秒前
prime发布了新的文献求助10
8秒前
雨过天晴发布了新的文献求助10
9秒前
10秒前
10秒前
10秒前
天天快乐应助玛卡巴卡采纳,获得30
11秒前
xiaohu完成签到,获得积分10
11秒前
zm发布了新的文献求助10
13秒前
温暖的冰菱关注了科研通微信公众号
13秒前
程程发布了新的文献求助10
13秒前
乖猫要努力应助感动黄豆采纳,获得10
14秒前
潘善若发布了新的文献求助10
16秒前
anna发布了新的文献求助10
17秒前
18秒前
充电宝应助momo采纳,获得10
18秒前
勤奋梨愁完成签到,获得积分10
19秒前
summer完成签到,获得积分10
19秒前
20秒前
深情安青应助程程采纳,获得10
22秒前
张雯思发布了新的文献求助10
22秒前
格格完成签到 ,获得积分10
25秒前
25秒前
Hello应助下一秒采纳,获得10
28秒前
天天快乐应助科研通管家采纳,获得10
29秒前
赘婿应助科研通管家采纳,获得10
29秒前
搜集达人应助科研通管家采纳,获得10
29秒前
桐桐应助科研通管家采纳,获得10
29秒前
科研通AI5应助科研通管家采纳,获得10
29秒前
31秒前
31秒前
刘娅铷完成签到,获得积分10
31秒前
32秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
‘Unruly’ Children: Historical Fieldnotes and Learning Morality in a Taiwan Village (New Departures in Anthropology) 400
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3989263
求助须知:如何正确求助?哪些是违规求助? 3531418
关于积分的说明 11253814
捐赠科研通 3270066
什么是DOI,文献DOI怎么找? 1804884
邀请新用户注册赠送积分活动 882084
科研通“疑难数据库(出版商)”最低求助积分说明 809136