当前位置: X-MOL 学术Chemosphere › 论文详情
Mechanisms of aromatic molecule - Oxygen-containing functional group interactions on carbonaceous material surfaces
Chemosphere ( IF 5.778 ) Pub Date : 2021-02-22 , DOI: 10.1016/j.chemosphere.2021.130021
Qi Yu; Jingyi Feng; Jie Li; Anfei He; G. Daniel Sheng

Surface oxygen-containing functional groups (OFGs) at different sites of carbonaceous materials showed different effects on the normalized monolayer adsorption capacity (QBET/A) obtained from the modified BET model. The OFGs on mesoporous surfaces inhibited the adsorption via the water competition, whereas those on the external surface promoted the adsorption due to the enhanced hydrophobic driving force and electrostatic forces, as analyzed from the adsorption molar free energy. Multiple linear relationships were established between the monolayer adsorption capacity QBET/A and the amounts of OFGs on mesoporous and the external surfaces ([O]meso and [O]external, respectively). The properties of aromatic adsorbate compounds, the polar area radio of aromatic molecule to water (PAad/w), and the log Kow together influenced the inhibition or promotion effects of OFGs. These results would allow predictions of adsorption behavior of aromatic compounds on carbonaceous materials on the basis of OFGs parameters. Theoretical calculations and simulations projected the configuration of aromatic molecules being parallel to the graphene sheets of carbonaceous materials. The symmetry-adapted perturbation theory (SAPT) energy decomposition showed that the electrostatic forces intensified with the increase of adsorbate polarity. These analyses revealed that the electrostatic forces were enhanced in the presence of OFGs and that the π-π EDA (electron donor-acceptor) was the main force.



中文翻译:

芳香分子的机理-含碳材料表面上的含氧官能团相互作用

含碳材料不同位置的表面含氧官能团(OFGs)对从改良BET模型获得的归一化单层吸附容量(Q BET / A)表现出不同的影响。从吸附摩尔自由能分析,介孔表面的OFG通过水竞争抑制了吸附,而外表面的OFG由于疏水驱动力和静电力的增强而促进了吸附。在单层吸附能力Q BET / A与中孔和外表面上的OFG的量之间建立了多个线性关系([O]中[O]外部, 分别)。芳香族吸附化合物的性质,芳香族分子对水的极区辐射(PA ad / w)和log K ow共同影响了OFG的抑制或促进作用。这些结果将允许基于OFGs参数预测芳族化合物在含碳材料上的吸附行为。理论计算和模拟预测芳族分子的构型与碳质材料的石墨烯片平行。对称自适应扰动理论(SAPT)能量分解表明,静电力随着吸附物极性的增加而增强。这些分析表明,在OFG存在下,静电力得到了增强,而π-πEDA(电子供体-受体)是主要作用力。

更新日期:2021-02-26
全部期刊列表>>
牛年开工季
JCR Q1医学全学科
新春生命科学
新春医学
空气污染与健康
虚拟特刊
亚洲大洋洲地球科学
NPJ欢迎投稿
自然科研论文编辑
ERIS期刊投稿
欢迎阅读创刊号
自然职场,为您触达千万科研人才
spring&清华大学出版社
城市可持续发展前沿研究专辑
Springer 纳米技术权威期刊征稿
全球视野覆盖
施普林格·自然新
chemistry
物理学研究前沿热点精选期刊推荐
自然职位线上招聘会
欢迎报名注册2020量子在线大会
化学领域亟待解决的问题
材料学研究精选新
GIANT
ACS ES&T Engineering
ACS ES&T Water
屿渡论文,编辑服务
阿拉丁试剂right
上海中医药大学
南科大-连续三周2.26
西湖大学
化学所
北京大学
厦门大学
隐藏1h前已浏览文章
课题组网站
新版X-MOL期刊搜索和高级搜索功能介绍
ACS材料视界
清华
南方科技大学
中国石油大学
天合科研
x-mol收录
试剂库存
down
wechat
bug