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| COMPUTATIONAL MODELLING OF CATALYSIS AND INTERFACES |
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We are studying CO oxidation on Pd-based alloys. By understanding how addition of an alloy metal changes the barriers, we can develop new catalysts that are cheaper and more efficient. In addition, we are interested in studying interfaces between two materials. We need to understand if they adhere and what the properties of the interface are. In many cases especially for electronics applications, we need to know if the interface between a polymer and metal are compatible for the particular use.
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| MULTISCALE MODELLING OF FERROELECTRIC POLYMERS |
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PVDF is a ferroelectric molecule and the inclusion of TrFE to the system has an effect on the switching properties. By combining atomistic simulation with phasefield modelling, we are able to study the how changing the material can change the resulting properties. In addition, there are effects caused by size and the electrodes that have as yet not been fully explored. We have developed a methodology for multiscale modelling that we can use to test some of these effects.
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| PREVIOUS RESEARCH |
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We have been examining the alkali metal oxides and hydroxides
as a preliminary to investigating their interesting acid and base properties.
Reliable experimental data are very sparse for these molecules. Their theoretical
description is not entirely straightforward either and has necessitated incorporation
of several new features and the development of new basis sets.
This work was done in conjunction with Leo Radom and the rest of the Radom Group.
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| GRADUATE RESEARCH |
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The majority of my research efforts in graduate school were directed toward the study of open-shell
organic molecules, particularly arylnitrenium ions. Nitrenium ions are isoelectronic
with carbenes and are thought to be carcinogenic in the singlet state; nitrenium ions are
formed in vivo from aromatic amines, a common pharmaceutical moiety.
Full Story
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MORE ABOUT MIKE'S RESEARCH |
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• Hui Ying Hoh, Ti Ouyang, Michael B. Sullivan, Ping Wu, Milos Nesladek and Kian Ping Loh A HREELS and DFT Study of the Adsorption of Aromatic Hydrocarbons on Diamond (111) Langmuir, 2010, 26, 3286-3291. Abstract. DOI: 10.1021/la9030359
• Lei Shen, Hongmei Jin, Valeri Ligatchev, Shuo-Wang Yang, Michael B. Sullivan and Yuanping Feng Oxidization states of metal atoms in linear bimetallic multi-sandwich molecules Vn(FeCp2)(n+1) and magnetic moment enhancement mechanism of its 1D wire Phys. Chem. Chem. Phys., 2010, 12, 4555-4559. Abstract. DOI: 10.1039/b927272k
• Benjamin Mintz, Bun Chan, Michael B. Sullivan, Thomas Buesgen, Anthony P. Scott, Steven R. Kass, Leo Radom and Angela K. Wilson Structures and Thermochemistry of the Alkali Metal Monoxide Anions, Monoxide Radicals, and Hydroxides J. Phys. Chem. A, 2009, 113, 9501-9510. Abstract. DOI: 10.1021/jp9034826
• Ping Wu, Valeri Ligatchev, Zhi Gen Yu, Jianwei Zheng, Michael B. Sullivan, and Yingzhi Zeng Defects in codoped NiO with gigantic dielectric response Phys. Rev. B, 2009, 79, 235122. Abstract. DOI: 10.1103/PhysRevB.79.235122
• Study of Pd-Au bimetallic catalysts for CO oxidation reaction by DFT calculations Jia Zhang, Hongmei Jin, Michael B. Sullivan, Freda Chiang Huay Lim, and Ping Wu Phys. Chem. Chem. Phys., 2009, 11, 1441 - 1446. Abstract. DOI: 10.1039/b814647k
• Towards tuning of surface properties by atomic and molecular adsorption on boron-terminated cubic boron nitride (111) surface: A first-principles study Man-Fai Ng, Mui Kheng Teo, Kok Hwa Lim, Liping Zhou, Michael B. Sullivan and Shuo-Wang Yang Diamond Relat. Mater., 2008, 17, 2048-2053. Abstract. DOI: 10.1016/j.diamond.2008.07.003
• Multiscale kinetic model for polarization switching in ferroelectric polymer thin films Rajeev Ahluwalia, Michael B. Sullivan, David J. Srolovitz, Jian Wei Zheng, and Alfred C. H. Huan Phys. Rev. B, 2008, 78, 054110. Abstract. DOI: 10.1103/PhysRevB.78.054110
• Chemisorption-Induced Polarization of Boron Nitride Nanotube Jia Zhang, Kian Ping Loh, Ping Wu, Michael B. Sullivan, and Jianwei Zheng J. Phys. Chem. C, 2008, 112, 10279-10286. Abstract. DOI: 10.1021/jp8015722
• Lithium monoxide anion: A ground-state triplet with the strongest base to date Zhixin Tian, Bun Chan, Michael B. Sullivan, Leo Radom, and Steven R. Kass Proc. Natl. Acad. Sci. USA, 2008, 105(22), 7647–7651. Abstract. DOI: 10.1073/pnas.0801393105
• Aggregation Dependent S1 and S2 Dual Emissions of Thiophene-Acrylonitrile-Carbazole Oligomer Xuanjun Zhang, Kian Ping Loh, Michael B. Sullivan, Zhi-Kuan Chen, and Minghui Liu Cryst. Growth Des., 2008, 8, 2543-2546. Abstract. DOI: 10.1021/cg800190w
• Spatial Effect of C-H Dipoles on the Electron Affinity of Diamond (100)-2×1 Adsorbed with Organic Molecules Hui Ying Hoh, Kian Ping Loh, Michael B. Sullivan, and Ping Wu ChemPhysChem, 2008, 9, 1338-1344. Abstract. DOI: 10.1002/cphc.200800105
• One-Dimensional Iron-Cyclopentadienyl Sandwich Molecular Wire with Half Metallic, Negative Differential Resistance and High-Spin Filter Efficiency Properties Liping Zhou, Shuo-Wang Yang, Man-Fai Ng, Michael B. Sullivan, Vincent B.C. Tan, and Lei Shen J. Am. Chem. Soc., 2008, 130(12), 4023-4027. Abstract. DOI: 10.1021/ja7100246
• Magnetic Molybdenum Disulfide Nanosheet Films Jia Zhang, Jia Mei Soon, Kian Ping Loh, Jianhua Yin, Jun Ding, Michael B. Sullivan and Ping Wu Nano Lett., 2007, 7, 2370-2376. Abstract. DOI: 10.1021/nl071016r
• Adsorption of molecular oxygen on the walls of pristine and carbon-doped (5,5) boron nitride nanotubes: Spin-polarized density functional study Jia Zhang, Kian Ping Loh, Jianwei Zheng, Michael B. Sullivan and Ping Wu Phys. Rev. B 2007, 75, 245301.
• Theoretical Study on Polyimide-Cu(100)/Ni(100) Adhesion Jia Zhang, Michael B. Sullivan, Jianwei Zheng, Kian Ping Loh and Ping Wu. Chem. Mater., 2006, 18, 5312-5316. Abstract. DOI: 10.1021/cm052865n
• Work function of (8,0) single-walled boron nitride nanotube at the open tube end Jia Zhang, Kian Ping Loh, Mu Deng, Michael B. Sullivan, Jianwei Zheng and Ping Wu J. Appl. Phys., 2006, 99, 104309. Abstract. DOI: 10.1063/1.2195888
• Structures and Thermochemistry of Calcium-Containing Molecules Naomi L. Haworth, Michael B. Sullivan, Angela K. Wilson, Jan M. L. Martin and Leo Radom. J. Phys. Chem. A, 2005 109, 9156-9168 Abstract. DOI: 10.1021/jp052889h
• Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides: Surprisingly Demanding Targets for High-Level ab Initio Procedures Michael B. Sullivan, Mark A. Iron, Paul C. Redfern, Jan M. L. Martin, Larry A. Curtiss, and Leo Radom. J. Phys. Chem. A, 2003, 107, 5617 - 5630. Abstract. DOI: 10.1021/jp034851f
• G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) Procedures for Radical Thermochemistry David J. Henry, Michael B. Sullivan, and Leo Radom J. Phys. Chem., 2003, 118, 4849-4860. Abstract. DOI: 10.1063/1.1544731
• meta and para Substitution Effects on the Electronic State Energies and Ring-Expansion Reactivities of Phenylnitrenes William T. G. Johnson, Michael B. Sullivan, and Christopher J. Cramer. Int. J. Quantum Chem., 2001, 85, 492-508. Abstract. DOI: 10.1002/qua.1518
• Structures of Reactive Nitrenium Ions: Time-Resolved Infrared Laser Flash Photolysis and Computational Studies of Substituted N-Methyl-N-arylnitrenium Ions Sanjay Srivastava, Patrick H. Ruane, John P. Toscano, Michael B. Sullivan, Christopher J. Cramer, Dominic Chiapperino, Elizabeth C. Reed, and Daniel E. Falvey. J. Am. Chem. Soc., 2000, 122, 8271 - 8278. Abstract. DOI: 10.1021/ja001184k
• Quantum Chemical Analysis of Heteroarylnitrenium Ions and Mechanisms for Their Self-Destruction Michael B. Sullivan and Christopher J. Cramer. J. Am. Chem. Soc., 2000, 122, 5588 - 5596. Abstract. DOI: 10.1021/ja0005486
• Quantum Chemical Analysis of para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution Michael B. Sullivan, Kenneth Brown, Christopher J. Cramer, and Donald G. Truhlar. J. Am. Chem. Soc., 1998, 120, 11778 - 11783. Abstract. DOI: 10.1021/ja982542a
CONFERENCES
• Density Functional Theory Study of CO Oxidation on Pd Alloy Surfaces Michael B. Sullivan, Freda C. H. Lim, Jia Zhang, Hong-Mei Jin, and Ping Wu. WATOC 2008, Sydney, September 14-19 2008. Abstract
• Density functional theory study of CO oxidation on Pd alloy surfaces Michael B. Sullivan, Jia Zhang, Freda C. H. Lim, Hong-Mei Jin, and Ping WuThe 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008 (2006). Abstract
• Multi-Scale Modeling of Ferroelectric Polymers Rajeev Ahluwalia, Michael B Sullivan, Jianwei Zheng, David J Srolovitz, Alfred Huan, Ping Wu, Takehisa Ishida, Kanzo Okada and Sunil M Bhangale. 2006 MRS Fall Meeting, Boston, MA United States, 27 November-1 December 2006 (2006). Abstract
• DFT Calculations on Nanometal-Polymer Composites: The Case of Polyimide-Cu(100) / Ni(100) Adhesion. Jia Zhang, Michael B. Sullivan, Jianwei Zheng, Kian Ping Loh and Ping Wu. Singapore International Symposium 2006, Singapore, 17-18 April 2006 (2006).
• Theoretical Study of nano-Copper/Polyimide Composite Michael B. Sullivan, Zhang Jia, Wu Ping, Zheng Jianwei, Zhu Baoku and Xu Zhikang. 9th International Conference on Advanced Materials 2005 & 3rd International Conference on Materials for Advanced Technologies 2005, Singapore, 3-8 July 2005. (2005). Abstract
• Dielectric Properties of Polyimide Composites containing Li and Ti Doped NiO Michael B. Sullivan, Zhu Baoku, Xu Zhikang, Zheng Jianwei, and Wu Ping. 9th International Conference on Advanced Materials 2005 & 3rd International Conference on Materials for Advanced Technologies 2005, Singapore, 3-8 July 2005. (2005).
• Density Functional Theory Studies of Fluorapatite under Pressure Michael B. Sullivan and Ping Wu. 2005 Workshop on Fundamental Physics of Ferroelectrics, Williamsburg, VA, USA, February 6-9, 2005 (2005). Abstract
• Thermochemistry of calcium-containing molecules: An examination of the performance of high-level theoretical procedures Leo Radom, Michael B. Sullivan, Naomi L. Haworth, Angela K. Wilson, Larry A. Curtiss, and Jan ML Martin. Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004 (2004). Abstract.
• Importance of subvalence correlation in Group I and II compounds --- a benchmark study. Michael B. Sullivan, Leo Radom, Mark A. Iron, and Jan M. L. Martin Abstracts of Papers, 223rd ACS National Meeting, Orlando, FL, United States, April 7-11, 2002 (2002).
• Quantum chemical analysis of para-substitution effects on the electronic structure of phenylnitrenium ions in the gas phase and aqueous solution. Michael B. Sullivan and Christopher J. Cramer. Abstracts of Papers, 217th ACS National Meeting, Anaheim, CA, United States, March 21-25, 1999 (1999).