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Efficient small toxic gaseous molecule scavengers in metal‐defective graphene: A density functional analysis
Author(s) -
Deng JinPei,
Chuang WenHua,
Kao HsienChang,
Wang BoCheng
Publication year - 2021
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.202000483
Subject(s) - chemistry , graphene , density functional theory , adsorption , molecule , metal , vacancy defect , ion , absorption (acoustics) , inorganic chemistry , computational chemistry , chemical engineering , crystallography , organic chemistry , engineering , physics , acoustics
The adsorption property of small toxic gaseous molecules (SO 2 , SO 3 , H 2 S, and N 2 O) with metal/hexa‐vacancy defective graphene (denoted as HDG‐M, M: Fe 2+ , Co 2+ , Ni 2+ , Cu 2+ , and Zn 2+ ) was determined by density functional theory. The results of these calculations show that the Fe 2+ ion has the best and Cu 2+ the worst absorption ability to capture all of the above toxic gases with selected adsorption orientation. These results can provide useful information for the application of the designed HDG‐M adsorbents in food science and ecosystem monitoring.