Adsorption studies of 2,3-butanedione and acetic acid on ζ-phosphorene sheets based on the first-principles study

被引：14

作者：

Jyothi, M. S. ^{[1
]}

Nagarajan, V ^{[2
]}

Chandiramouli, R. ^{[2
]}

机构：

[1] AMC Engn Coll, Bannerghatta Main Rd, Bengaluru 560083, Karnataka, India

[2] SASTRA Deemed Univ, Sch Elect & Elect Engn, Tirumalaisamudram 613401, Thanjavur, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2022年 / 1208卷

关键词：

2,3-butanedione; Acetic acid; Phosphorene; Yogurt; Adsorption; GENERALIZED GRADIENT APPROXIMATION; VOLATILE ORGANIC-COMPOUNDS; MOLECULE ADSORPTION; DIACETYL; MONOLAYER; MUTAGENICITY; EXCHANGE; FLAVOR; ASSAY; MOS2;

D O I：

10.1016/j.comptc.2021.113548

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The advancement of group-VA two-dimensional materials leads to fascinating applications in this decade. One among the allotropes of the phosphorene group-VA elements is zeta phosphorene (zeta-PNS). The structural stability and electronic properties of zeta-PNS is studied based on density functional theory. The energy band gap of zeta-PNS is found to be 1.337 eV. The adsorption of 2,3-butanedione and acetic acid on zeta-PNS is studied, which is evolved during the fermentation process of yogurt. Moreover, the physisorption type of adsorption is noticed on zeta-PNS owing to 2,3-butanedione and acetic acid sorption. Besides, the charge transfer and electron density difference variations are recorded due to 2,3-butanedione and acetic acid adsorption on zeta-PNS. The changes in the band structure and density of states are also observed upon 2,3-butanedione and acetic acid adsorption on zeta-PNS. The findings prove that zeta-PNS is the proper base material to check the fermentation process of yogurt.

引用

页数：11

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