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Full-Text Articles in Chemistry
Theoretical Study On Electrical Properties Of Molecular Junctions Of Viologen Derivatives, Zhuan-Yun Cai, Jia Liu, Si-Yuan Guan, De-Yin Wu, Zhong-Qun Tian
Theoretical Study On Electrical Properties Of Molecular Junctions Of Viologen Derivatives, Zhuan-Yun Cai, Jia Liu, Si-Yuan Guan, De-Yin Wu, Zhong-Qun Tian
Journal of Electrochemistry
In this paper, the electrical properties of molecular junctions formed N,N′-bis(4-thioalkyl)-4,4′-bipyridinium (viologen) moiety between two gold (Au) electrodes have been investigated by combining density functional theory and non-equilibrium Green’s functional approach. To modulate the viologen molecule to be a cation with one and two positive charges (V+ and V2+), we introduce one and two trifluoroacetic acid ions (TFA-) around the molecule, respectively. The valence states of V+ and V2+ are confirmed by checking Mulliken and NBO charges. Then the relationship between molecular conductance and electronic structures of the neutral state V, the radical state V+ and dication …
Dft Study Of Water Assisted Hydrogen Dissociation On Gold Nanoparticles, Jia-Li Chen, Xia-Guang Zhang, De-Yin Wu, Zhong-Qun Tian
Dft Study Of Water Assisted Hydrogen Dissociation On Gold Nanoparticles, Jia-Li Chen, Xia-Guang Zhang, De-Yin Wu, Zhong-Qun Tian
Journal of Electrochemistry
The gold nanoparticles (GNPs) show special activity toward hydrogen (H2) dissociation, comparing with bulk gold. Such activity is significantly affected by the existence of water. To inspect the influence of water on GNPs catalyzed H2 dissociation, we carried out density functional theory (DFT) calculations along the reaction paths for water clusters (H2O)m (m = 1, 2, 3, 7) assisted H2 dissociation on gold clusters (Aunδ, n = 3 ~ 5; δ = 0, 1). Our calculated results show that water benefits to the H2 dissociation. The dissociation mechanism varies …
Surface Chemical Properties Of Mo2C, W2C, Mo2N And W2N Probed With Co, Co2And O2 Adsorption: A Dft Analysis, Jingyun Ye, Tianyu Zhang, Lingyun Xu, Shuxia Yin, Krishanthi Weerasinghe, Pamela Ubaldo, Ping And Ge Qingfeng He
Surface Chemical Properties Of Mo2C, W2C, Mo2N And W2N Probed With Co, Co2And O2 Adsorption: A Dft Analysis, Jingyun Ye, Tianyu Zhang, Lingyun Xu, Shuxia Yin, Krishanthi Weerasinghe, Pamela Ubaldo, Ping And Ge Qingfeng He
Journal of Electrochemistry
Transition metal carbides and nitrides are attractive materials for electrodes in many electrochemical energy storage and conversion applications. In the present study, we use density functional theory slab calculations to characterize the surface chemical properties of molybdenum (Mo) and tungsten (W) carbides and nitrides, namely, Mo2C, W2C, Mo2N and W2N with the adsorption of CO, CO2 and O2. These probing molecules provide measures of in both acidity/basicity and redox property of for the surfaces of these carbides and nitrides. Our results show that Lewis basic sites were responsible for CO2 …
Aligning Electronic Energy Levels On The Anatase Tio2(101) Surface, Jun-Jie Zhao, Jun Cheng
Aligning Electronic Energy Levels On The Anatase Tio2(101) Surface, Jun-Jie Zhao, Jun Cheng
Journal of Electrochemistry
As one of the most commonly-used materials for photocatalysis and solar energy conversion, titanium dioxide (TiO2) has been extensively studied for more than 40 years. Its photoelectrochemical activity crucially depends on the band positions at the interface. In this work, the valence band maximum (VBM) and conduction band minimum (CBM) of a model TiO2 surface are computed using the standard work function method at the level of Perdew-Burke-Ernzerhof (PBE) density functional, which are then converted to the scale of the standard hydrogen electrode (SHE) by subtracting the absolute SHE potential. Comparing with the rutile TiO2(110) …
Predictive Coupled-Cluster Isomer Orderings For Some SiNCM (M, N ≤ 12) Clusters: A Pragmatic Comparison Between Dft And Complete Basis Limit Coupled-Cluster Benchmarks, Jason N. Byrd, Jesse J. Lutz, Duminda S. Ranasinghe, Yifan Jin, Ajith Perera, Xiaofeng F. Duan, Larry W. Burggraf, John A. Montgomery Jr.
Predictive Coupled-Cluster Isomer Orderings For Some SiNCM (M, N ≤ 12) Clusters: A Pragmatic Comparison Between Dft And Complete Basis Limit Coupled-Cluster Benchmarks, Jason N. Byrd, Jesse J. Lutz, Duminda S. Ranasinghe, Yifan Jin, Ajith Perera, Xiaofeng F. Duan, Larry W. Burggraf, John A. Montgomery Jr.
Faculty Publications
The accurate determination of the preferred Si12C12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC3 to Si12C12. It is found that post-MBPT(2) correlation energy plays a …