Enriching physisorption of H2S and NH3 gases on a graphane sheet by doping with Li adatoms

被引:61
|
作者
Hussain, Tanveer [1 ]
Panigrahi, Puspamitra [1 ]
Ahuja, Rajeev [1 ,2 ]
机构
[1] Uppsala Univ, Condensed Matter Theory Grp, Dept Phys & Astron, S-75120 Uppsala, Sweden
[2] Royal Inst Technol KTH, Dept Mat & Engn, S-10044 Stockholm, Sweden
关键词
INITIO MOLECULAR-DYNAMICS; AB-INITIO; GRAPHENE; ALKALI; ATOMS;
D O I
10.1039/c4cp00128a
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
We have used density functional theory to investigate the adsorption efficiency of a hydrogenated graphene (graphane) sheet for H2S and NH3 gases. We find that neither the pristine graphane sheet nor the sheet defected by removing a few surface H atoms have sufficient affinity for either H2S or NH3 gas molecules. However, a graphane sheet doped with Li adatoms shows a strong sensing affinity for both the mentioned gas molecules. We have calculated the absorption energies with one [referred to as half coverage] molecule and two molecules [referred to as full coverage] for both gases with the Li-doped graphane sheet. We find that for both the gases, the calculated absorption energies are adequate enough to decide that the Li-doped graphane sheet is suitable for sensing H2S and NH3 gases. The Li-doped sheet shows a higher affinity for the NH3 gas compared to the H2S gas molecules due to a stronger Li(s)-N(p) hybridization compared to that of Li(s)-S(p). However, while going from the half coverage effect to the full coverage effect, the calculated binding energies show a decreasing trend for both the gases. The calculated work function of the Li-doped graphane sheet decreases while bringing the gas molecules within its vicinity, which explains the affinity of the sheet towards both the gas molecules.
引用
收藏
页码:8100 / 8105
页数:6
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