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30 积分 2023-07-01 加入
CO2 capture and separation with metalloporphyrin nanosheets in an electric field: A DFT study
11天前
已完结
Doped phosphorene for hydrogen capture: A DFT study
15天前
已完结
Phosphorene defects for high-quality detection of nitric oxide and carbon monoxide: A periodic density functional study
19天前
已完结
First-principles study of methanol adsorption on heteroatom-doped phosphorene
1个月前
已完结
Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO2 gas adsorption: a DFT and QTAIM study
2个月前
已完结
Adsorption mechanism of As2O3 on metal oxides (CaO, γ-Al2O3, α-Fe2O3): A density functional theory study
3个月前
已完结
First principle study on the interactions of NH3, NOx and O2 with Fe3O4 (1 1 1) surfaces
3个月前
已完结
A DFT study of toxic gases (NH3, C2H2, NO) adsorption and detection on metal oxides (CuO, Ag2O, In2O3) modified MoTe2 monolayer
4个月前
已完结
Theoretical analysis of the absorption of CO2 and CO on pristine and Al-doped C3B
4个月前
已完结
Dual-functional effect encompassing adsorption and catalysis by Mn-modified iron-based sorbents for arsenic removal: Experimental and DFT study
5个月前
已完结
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