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Items: 1 to 20 of 348

1.

Quantum chemical elucidation of the mechanism for hydrogenation of TiO2 anatase crystals.

Raghunath P, Huang WF, Lin MC.

J Chem Phys. 2013 Apr 21;138(15):154705. doi: 10.1063/1.4799800.

PMID:
23614434
2.

Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen.

Srinivasadesikan V, Raghunath P, Lin MC.

J Mol Model. 2015 Jun;21(6):142. doi: 10.1007/s00894-015-2686-1. Epub 2015 May 13.

PMID:
25966674
3.

Adsorption and reactions of O2 on anatase TiO2.

Li YF, Aschauer U, Chen J, Selloni A.

Acc Chem Res. 2014 Nov 18;47(11):3361-8. doi: 10.1021/ar400312t. Epub 2014 Apr 17.

PMID:
24742024
4.

Hydrogen interaction with the anatase TiO2(101) surface.

Aschauer U, Selloni A.

Phys Chem Chem Phys. 2012 Dec 28;14(48):16595-602. doi: 10.1039/c2cp42288c. Epub 2012 Aug 28.

PMID:
22930163
5.

Energetics and diffusion of intrinsic surface and subsurface defects on anatase TiO2(101).

Cheng H, Selloni A.

J Chem Phys. 2009 Aug 7;131(5):054703. doi: 10.1063/1.3194301.

PMID:
19673581
6.

Effective increasing of optical absorption and energy conversion efficiency of anatase TiO2 nanocrystals by hydrogenation.

Lu J, Dai Y, Jin H, Huang B.

Phys Chem Chem Phys. 2011 Oct 28;13(40):18063-8. doi: 10.1039/c1cp22726b. Epub 2011 Sep 14.

PMID:
21915412
7.

Hydrogen generation by the reaction of H2O with Al2O3-based materials: a computational analysis.

Lu YH, Chen HT.

Phys Chem Chem Phys. 2015 Mar 14;17(10):6834-43. doi: 10.1039/c4cp05789a.

PMID:
25669173
8.

Experimental and theoretical study of the electronic properties of Cu-doped anatase TiO2.

Navas J, Sánchez-Coronilla A, Aguilar T, Hernández NC, de los Santos DM, Sánchez-Márquez J, Zorrilla D, Fernández-Lorenzo C, Alcántara R, Martín-Calleja J.

Phys Chem Chem Phys. 2014 Feb 28;16(8):3835-45. doi: 10.1039/c3cp54273d.

PMID:
24434807
9.

Hydrogen activation, diffusion, and clustering on CeO₂(111): a DFT+U study.

Fernández-Torre D, Carrasco J, Ganduglia-Pirovano MV, Pérez R.

J Chem Phys. 2014 Jul 7;141(1):014703. doi: 10.1063/1.4885546.

PMID:
25005299
10.

CO2 adsorption on TiO2(101) anatase: a dispersion-corrected density functional theory study.

Sorescu DC, Al-Saidi WA, Jordan KD.

J Chem Phys. 2011 Sep 28;135(12):124701. doi: 10.1063/1.3638181.

PMID:
21974546
11.
12.

Computational study on the reactions of H2O2 on TiO2 anatase (101) and rutile (110) surfaces.

Huang WF, Raghunath P, Lin MC.

J Comput Chem. 2011 Apr 30;32(6):1065-81. doi: 10.1002/jcc.21686. Epub 2010 Nov 4.

PMID:
21387334
13.

A DFT + U study of acetylene selective hydrogenation over anatase supported PdaAgb (a + b = 4) cluster.

Meng LD, Wang GC.

Phys Chem Chem Phys. 2014 Sep 7;16(33):17541-50. doi: 10.1039/c4cp01818d.

PMID:
25026216
14.

O2 adsorption and dissociation on an anatase (101) surface with a subsurface Ti interstitial.

Liu L, Liu Q, Xiao W, Pan C, Wang Z.

Phys Chem Chem Phys. 2016 Feb 14;18(6):4569-76. doi: 10.1039/c5cp06958k.

PMID:
26795028
15.

Characterization of paramagnetic species in N-doped TiO2 powders by EPR spectroscopy and DFT calculations.

Di Valentin C, Pacchioni G, Selloni A, Livraghi S, Giamello E.

J Phys Chem B. 2005 Jun 16;109(23):11414-9.

PMID:
16852395
17.

The role of surface and subsurface point defects for chemical model studies on TiO2: a first-principles theoretical study of formaldehyde bonding on rutile TiO2(110).

Haubrich J, Kaxiras E, Friend CM.

Chemistry. 2011 Apr 11;17(16):4496-506. doi: 10.1002/chem.201002588. Epub 2011 Mar 23.

PMID:
21433119
18.

Reactivity of chemisorbed oxygen atoms and their catalytic consequences during CH4-O2 catalysis on supported Pt clusters.

Chin YH, Buda C, Neurock M, Iglesia E.

J Am Chem Soc. 2011 Oct 12;133(40):15958-78. doi: 10.1021/ja202411v. Epub 2011 Sep 15.

PMID:
21919447
19.

Computational study of H2 and O2 production from water splitting by small (MO2)n clusters (M = Ti, Zr, Hf).

Fang Z, Dixon DA.

J Phys Chem A. 2013 Apr 25;117(16):3539-55. doi: 10.1021/jp401443x. Epub 2013 Apr 15.

PMID:
23544659
20.

Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: a density-functional theory study.

Li Y, Zhang P, Sun B, Yang Y, Wei Y.

J Chem Phys. 2009 Jul 21;131(3):034706. doi: 10.1063/1.3182851.

PMID:
19624220

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