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Items: 1 to 20 of 280

1.

Adsorption of gas molecules on transition metal embedded graphene: a search for high-performance graphene-based catalysts and gas sensors.

Zhou M, Lu YH, Cai YQ, Zhang C, Feng YP.

Nanotechnology. 2011 Sep 23;22(38):385502. doi: 10.1088/0957-4484/22/38/385502. Epub 2011 Aug 26.

PMID:
21869463
2.

Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study.

Zhang YH, Chen YB, Zhou KG, Liu CH, Zeng J, Zhang HL, Peng Y.

Nanotechnology. 2009 May 6;20(18):185504. doi: 10.1088/0957-4484/20/18/185504. Epub 2009 Apr 14.

PMID:
19420616
3.

Tuning the magnetic and transport properties of metal adsorbed graphene by co-adsorption with 1,2-dichlorobenzene.

Zhang YH, Zhou KG, Xie KF, Zhang HL, Peng Y, Wang CW.

Phys Chem Chem Phys. 2012 Sep 7;14(33):11626-32. doi: 10.1039/c2cp41370a. Epub 2012 Jul 23.

PMID:
22820954
4.

Unique Reactivity of Transition Metal Atoms Embedded in Graphene to CO, NO, O₂ and O Adsorption: A First-Principles Investigation.

Chu M, Liu X, Sui Y, Luo J, Meng C.

Molecules. 2015 Oct 27;20(10):19540-53. doi: 10.3390/molecules201019540.

5.

Adsorption of nitrogen oxides on graphene and graphene oxides: insights from density functional calculations.

Tang S, Cao Z.

J Chem Phys. 2011 Jan 28;134(4):044710. doi: 10.1063/1.3541249.

PMID:
21280788
6.

Interface structure and mechanics between graphene and metal substrates: a first-principles study.

Xu Z, Buehler MJ.

J Phys Condens Matter. 2010 Dec 8;22(48):485301. doi: 10.1088/0953-8984/22/48/485301. Epub 2010 Nov 12.

PMID:
21406741
7.

Effects of Stone-Wales defect on the interactions between NH3, NO2 and graphene.

Zhang YH, Zhou KG, Xie KF, Gou XC, Zeng J, Zhang HL, Peng Y.

J Nanosci Nanotechnol. 2010 Nov;10(11):7347-50.

PMID:
21137931
8.
9.

Trapping of metal atoms in the defects on graphene.

Tang Y, Yang Z, Dai X.

J Chem Phys. 2011 Dec 14;135(22):224704. doi: 10.1063/1.3666849.

PMID:
22168716
10.

Theoretical investigation of Ti-adsorbed graphene for hydrogen storage using the ab-initio method.

Park HL, Yoo DS, Yi SC, Chung YC.

J Nanosci Nanotechnol. 2011 Jul;11(7):6131-5.

PMID:
22121672
11.

Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors.

Vojvodic A, Ruberto C, Lundqvist BI.

J Phys Condens Matter. 2010 Sep 22;22(37):375504. doi: 10.1088/0953-8984/22/37/375504. Epub 2010 Aug 31.

PMID:
21403200
12.

Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields.

Leung K, Rempe SB, Schultz PA, Sproviero EM, Batista VS, Chandross ME, Medforth CJ.

J Am Chem Soc. 2006 Mar 22;128(11):3659-68.

PMID:
16536538
13.

Molecular adsorption and metal-support interaction for transition-metal clusters in zeolites: NO adsorption on Pd(n) (n=1-6) clusters in mordenite.

Grybos R, Benco L, Bucko T, Hafner J.

J Chem Phys. 2009 Mar 14;130(10):104503. doi: 10.1063/1.3079542.

PMID:
19292537
14.

Modulating the electronic and magnetic structures of P-doped graphene by molecule doping.

Dai J, Yuan J.

J Phys Condens Matter. 2010 Jun 9;22(22):225501. doi: 10.1088/0953-8984/22/22/225501. Epub 2010 May 12.

PMID:
21393745
15.
16.

Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces.

Qin W, Li X, Bian WW, Fan XJ, Qi JY.

Biomaterials. 2010 Feb;31(5):1007-16. doi: 10.1016/j.biomaterials.2009.10.013. Epub 2009 Oct 31.

PMID:
19880174
17.

Stabilization of electrocatalytic metal nanoparticles at metal-metal oxide-graphene triple junction points.

Kou R, Shao Y, Mei D, Nie Z, Wang D, Wang C, Viswanathan VV, Park S, Aksay IA, Lin Y, Wang Y, Liu J.

J Am Chem Soc. 2011 Mar 2;133(8):2541-7. doi: 10.1021/ja107719u. Epub 2011 Feb 8.

PMID:
21302925
18.

Methane and carbon dioxide adsorption on edge-functionalized graphene: a comparative DFT study.

Wood BC, Bhide SY, Dutta D, Kandagal VS, Pathak AD, Punnathanam SN, Ayappa KG, Narasimhan S.

J Chem Phys. 2012 Aug 7;137(5):054702. doi: 10.1063/1.4736568.

PMID:
22894366
19.

Tuning the electronic structure and transport properties of graphene by noncovalent functionalization: effects of organic donor, acceptor and metal atoms.

Zhang YH, Zhou KG, Xie KF, Zeng J, Zhang HL, Peng Y.

Nanotechnology. 2010 Feb 10;21(6):065201. doi: 10.1088/0957-4484/21/6/065201. Epub 2010 Jan 8.

PMID:
20057033
20.

Interaction of magnetic transition metal dimers with spin-polarized hydrogenated graphene.

Ong SW, Wu J, Thong AZ, Tok ES, Kang HC.

J Chem Phys. 2013 Mar 28;138(12):124709. doi: 10.1063/1.4795500.

PMID:
23556744

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