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   Articles with "adsorption molecules" as a keyword



The Role of Cu in Adsorption of O2 and CO Molecules on the Pt12Cu Cluster

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recommendations! Published in 2019 at "Journal of Cluster Science"

DOI: 10.1007/s10876-019-01609-5

Abstract: Using density functional theory method, we have studied O2 and CO molecules adsorption on the Pt13 and Pt12Cu clusters, respectively. Analysis of the adsorption energies, O–O bond length, and natural bond orbital (NBO) charge indicates… read more here.

Keywords: adsorption; adsorption molecules; molecules pt12cu; pt12cu cluster ... See more keywords
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Ab-initio investigation of adsorption of CO and CO 2 molecules on graphene: Role of intrinsic defects on gas sensing

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recommendations! Published in 2017 at "Applied Surface Science"

DOI: 10.1016/j.apsusc.2016.10.052

Abstract: Abstract We determine the chemical activity of (a) carbon site of pristine graphene (pG), (b) Stone-Wales (SW) defect site, and (c) Single-vacancy of graphene (vG) site towards the adsorption of CO and CO 2 molecules,… read more here.

Keywords: investigation adsorption; adsorption; adsorption molecules; molecules graphene ... See more keywords
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First-principles insights on adsorption properties of NH 3 on silicane nanoribbon and nanoring

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recommendations! Published in 2017 at "Applied Surface Science"

DOI: 10.1016/j.apsusc.2017.08.239

Abstract: Abstract The structural stability and electronic properties of silicane nanoribbon (SiNR) and silicane nanoring (SiNRG) are studied using density functional theory method. The formation energy of SiNR and SiNRG confirms the stable structure. The formation… read more here.

Keywords: adsorption; adsorption molecules; properties silicane; energy ... See more keywords
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Adsorption of CO molecules on the Si(111)-(7×7) surface

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recommendations! Published in 2017 at "Surface Science"

DOI: 10.1016/j.susc.2016.09.007

Abstract: Abstract Adsorption of CO molecules on Si(111)-(7×7) is investigated by using scanning tunneling microscopy (STM) and density-functional theory calculations. The most reactive site on the Si(111)-(7×7) surface is the corner adatom in the faulted half… read more here.

Keywords: adsorption; adsorption molecules; microscopy; molecules 111 ... See more keywords