@article {344,
	title = {Operando Structure Determination of Cu and Zn on Supported MgO/SiO2 Catalysts during Ethanol Conversion to 1,3-Butadiene},
	journal = {ACS Catalysis},
	volume = {9},
	year = {2019},
	note = {doi: 10.1021/acscatal.8b03515},
	month = {2019/01/04},
	pages = {269 - 285},
	publisher = {American Chemical Society},
	url = {https://doi.org/10.1021/acscatal.8b03515},
	author = {Taifan, William and E. and Li, Yuanyuan and Baltrus, John P. and Zhang, Lihua and Frenkel, Anatoly I. and Baltrusaitis, Jonas}
}
@article {354,
	title = {Spatially Resolved Product Speciation During Struvite Synthesis from Magnesite (MgCO3) Particles in Ammonium (NH4+) and Phosphate (PO43-) Aqueous Solutions},
	journal = {The Journal of Physical Chemistry C},
	year = {2019},
	note = {doi: 10.1021/acs.jpcc.8b12252},
	month = {2019/03/21},
	publisher = {American Chemical Society},
	isbn = {1932-7447},
	url = {https://doi.org/10.1021/acs.jpcc.8b12252},
	author = {Lu, Baoying and Kiani, Daniyal and Taifan, William and Barauskas, Dovydas and Honer, Kenneth and Zhang, Lihua and Baltrusaitis, Jonas}
}
@article {321,
	title = {In Situ Spectroscopic Insights on the Molecular Structure of the MgO/SiO2 Catalytic Active Sites during Ethanol Conversion to 1,3-Butadiene},
	journal = {The Journal of Physical Chemistry C},
	volume = {122},
	year = {2018},
	note = {doi: 10.1021/acs.jpcc.8b06767},
	month = {2018/09/13},
	pages = {20894 - 20906},
	publisher = {American Chemical Society},
	isbn = {1932-7447},
	url = {https://doi.org/10.1021/acs.jpcc.8b06767},
	author = {Taifan, William and Baltrusaitis, Jonas}
}
@article {200,
	title = {Catalytic conversion of ethanol to 1,3-butadiene on MgO: A comprehensive mechanism elucidation using DFT calculations.},
	journal = {Journal of Catalysis},
	volume = {346},
	year = {2017},
	note = {CAPLUS AN 2016:2125552(Journal)},
	month = {2016///},
	pages = {78-91},
	publisher = {Elsevier Inc.},
	abstract = {In this work, we performed periodic D. Functional Theory calcns. and explored reactive pathways of ethanol catalysis to catalytically form 1,3-butadiene on undoped MgO surface.  We have identified crit. reactive intermediates, as well as thermodn. and kinetic barriers involved in the overall reactive landscape.  The overall free energy surface was explored for the highly debated reaction mechanisms, including Toussaint{\textquoteright}s aldol condensation mechanism, Fripiat{\textquoteright}s Prins mechanism and mechanism based on Ostromislensky{\textquoteright}s hemiacetal rearrangement.  Thermodn. and kinetics data calcd. showed four rate limiting steps in the overall process.  In particular, ethanol dehydration to form ethylene possessed lower energy barrier than dehydrogenation to yield acetaldehyde suggesting competing reactive pathways.  C-C bond coupling to form acetaldol (3-hydroxybutanal) is preceded with 16 kcal/mol forward reaction barrier.  Direct reaction of ethylene and acetaldehyde proceeds with a free energy barrier of 29 kcal/mol suggesting that Prins condensation is an alternative route.  Finally, thermodn. stability of 1-ethoxyethanol prevents further reaction via hemiacetal rearrangement.  The results here provide a first glimpse into the overall 1,3-butadiene formation mechanism on undoped MgO reactive sites in light of the vast literature discussing variety of the proposed mechanistic pathways mostly based on conventional homogenous org. chem. reactions. [on SciFinder(R)]},
	isbn = {0021-9517},
	author = {Taifan, William and Bucko, Tomas and Baltrusaitis, Jonas.}
}
@article {224,
	title = {CH4 and H2S reforming to CH3SH and H2 catalyzed by metal-promoted Mo6S8 clusters: a first-principles micro-kinetic study},
	journal = {Catalysis Science \& Technology},
	volume = {7},
	year = {2017},
	month = {2017},
	pages = {3546 - 3554},
	publisher = {The Royal Society of Chemistry},
	abstract = {Direct processing of sour, e.g. containing large amounts of acidic H2S and/or CO2 molecules, natural gas is of direct interest as vast amounts of it are available and accessible but are underutilized. While sour natural gas is still treated using energy-intensive amine absorption/desorption, here we propose and describe a first step in catalytically producing a value added chemical and energy carrier, CH3SH and H2, respectively. For this purpose, we performed Density Functional Theory (DFT) and microkinetic modelling of CH4 and H2S reaction pathways to form CH3SH and H2 as a first step in elucidating complex yet not explored pathways in oxygen-free sour gas reforming. For this purpose, we utilized bare unpromoted and K- or Ni-promoted Mo6S8 clusters. CH4 dissociation was found to be the rate-determining step above 1100 K on Ni-promoted Mo6S8 while H2 formation was the rate-determining step on the bare and K-promoted Mo6S8. At lower reaction temperatures between 800 and 1100 K, CH3SH formation becomes an important step, especially on Ni-Mo6S8. This method presents an interesting route of direct catalytic sour natural gas processing which potentially leads to high-value hydrocarbons, such as ethylene, using CH3SH as a reactive intermediate.},
	isbn = {2044-4753},
	url = {http://dx.doi.org/10.1039/C7CY00857K},
	author = {Taifan, William and Arvidsson, Adam A. and Nelson, Eric and Hellman, Anders and Baltrusaitis, Jonas}
}
@article {222,
	title = {Minireview: direct catalytic conversion of sour natural gas (CH4 + H2S + CO2) components to high value chemicals and fuels},
	journal = {Catalysis Science \& Technology},
	volume = {7},
	year = {2017},
	month = {2017},
	pages = {2919 - 2929},
	publisher = {The Royal Society of Chemistry},
	abstract = {The abundance of natural gas reserves can facilitate the transition from fossil derived to fully renewable chemical and fuel generation. Natural gas, however, can contain more than 10\% sour gas molecules (chiefly CO2 and H2S), especially in the Middle East and Russia. Currently, the most common sour natural gas separation technologies rely on the use of various amine-based absorption-desorption cycles in absorption towers, membrane separation and cryogenic processes. However, these processes are quite expensive and, unfortunately, result in the necessity for further processing of the sour gas stream. We feel that the implementation of catalytic activation of the sour gas stream, so as to form useful products, has been underexplored and thus has yet to be fully developed. In this paper, we present a series of catalytic reactions for the sour gas components so as to obtain useful chemicals or fuels, such as carbon disulfide (CS2), hydrogen (H2), ethylene (C2H4), ammonium sulfate ((NH4)2SO4) and ammonium thiosulfate ((NH4)2S2O3). Particular catalytic reactions which can form those products are (a) CH4 reforming with H2S on supported metal oxide catalysts, (b) CO2 + H2S + H2 catalytic reaction on K2O/WO3/Al2O3 to yield a CH3SH intermediate, (c) olefin production via CH3SH coupling on zeolites and supported metal oxides and (d) H2S + NH3 catalytic reaction to yield ammonium sulfate ((NH4)2SO4) and ammonium thiosulfate ((NH4)2S2O3) on partial oxidation catalysts. Thermodynamic considerations, together with catalyst design techniques, are discussed for each reaction.},
	isbn = {2044-4753},
	url = {http://dx.doi.org/10.1039/C7CY00272F},
	author = {Taifan, William and Baltrusaitis, Jonas}
}
@article {45,
	title = {CH4 conversion to value added products: Potential, limitations and extensions of a single step heterogeneous catalysis.},
	journal = {Applied Catalysis, B: Environmental},
	volume = {198},
	year = {2016},
	note = {CAPLUS AN 2016:1094228(Journal; General Review; Online Computer File)},
	month = {2016},
	pages = {525 - 547},
	publisher = {Elsevier B.V.},
	abstract = {A review.  Natural gas is envisioned as a primary source of energy and hydrocarbons in the foreseeable future.  Though shale gas has recently become abundant, it has two main concerns: its environmental impact and sustainable utilization.  The former is the result of recent reports of natural gas emissions and flares into the environment, where it acts as a powerful greenhouse gas, whereas the latter is dictated by the need for efficient hydrocarbon utilization.  Modern natural gas processing units that yield clean fuels and feedstock from methane, CH4, require extremely large capital investments and are not economical in remote natural gas extn. sites.  Single step (direct), non-syngas based catalytic routes of CH4 conversion to value added products have not been competitive economically and need to be reevaluated in the light of shale gas availability.  This perspective discusses general considerations for the desired hydrocarbon products, the thermodn. limitations involved in a single step conversion of CH4 and heterogeneous catalytic routes based on high temps. and oxide based catalysts.  We then discuss other catalysts and methods of CH4 activation that have recently emerged and are conceptually different from metal oxide catalyst based routes, such as those using sulfur or halogens.  Lastly, we discuss a possible route of CH4 monetization beyond the first reactive product (such as ethylene oligomerization into fuels), as well as currently explored photo(electro)chem. routes of CH4 activation. [on SciFinder(R)]},
	keywords = {review methane conversion heterogeneous catalysis},
	isbn = {0926-3373},
	author = {Taifan, William and Baltrusaitis, Jonas.}
}
@article {48,
	title = {Dairy Wastewater for Production of Chelated Biodegradable Zn Micronutrient Fertilizers.},
	journal = {ACS Sustainable Chemistry \& Engineering},
	volume = {4},
	year = {2016},
	note = {CAPLUS AN 2016:221387(Journal; Online Computer File)},
	month = {2016},
	pages = {1722 - 1727},
	publisher = {American Chemical Society},
	abstract = {Zinc contg. org. materials were synthesized using dairy wastewater and solid zinc waste derived from zinc nitrate with the goal of obtaining biodegradable, slow release, micronutrient contg. fertilizers.  The developed synthesis procedure involved heating at mild 55 {\textdegree}C temp., followed by pH adjustment to 7, pptn., and drying.  The resulting solid materials were characterized using wt. anal., thermogravimetric anal. (TGA), X-ray diffraction (XRD), and Fourier transformed IR spectroscopy (FTIR).  Higher wastewater-to-zinc nitrate ratios of 1:1/5 yielded amorphous materials with no inorg. zinc compds. detected.  TGA anal. showed very complex thermal behavior due to the large amt. of orgs. present while FTIR anal. suggested the presence of both coordinated and uncoordinated carboxylic acid and ester groups.  The developed process can have a variety of applications in recovering Zn from waste sources, such as tire crumb, while returning this valuable micronutrient into soil as a slow release biodegradable fertilizer. [on SciFinder(R)]},
	keywords = {dairy wastewater chelated biodegradable zinc micronutrient fertilizer},
	isbn = {2168-0485},
	author = {Zhang, Hanyu and Frey, Megan and Navizaga, Criztel and Lenzo, Courtney and Taborda, Julian and Taifan, William and Sadeghnejad, Abdolhamid and Sviklas, Alfredas Martynas and Baltrusaitis, Jonas.}
}
@article {58,
	title = {Surface chemistry of carbon dioxide revisited.},
	journal = {Surface Science Reports},
	volume = {71},
	year = {2016},
	note = {CAPLUS AN 2016:1627850(Journal; General Review; Online Computer File)},
	month = {2016},
	pages = {595 - 671},
	publisher = {Elsevier B.V.},
	abstract = {A review.  This review discusses modern developments in CO2 surface chem. by focusing on the work published since the original review by H.J.  Freund and M.W.  Roberts two decades ago (Surface Science Reports 25 (1996) 225-273).  It includes relevant fundamentals pertaining to the topics covered in that earlier review, such as conventional metal and metal oxide surfaces and CO2 interactions thereon.  While UHV spectroscopy has routinely been applied for CO2 gas-solid interface anal., the present work goes further by describing surface-CO2 interactions under elevated CO2 pressure on non-oxide surfaces, such as zeolites, sulfides, carbides and nitrides.  Furthermore, it describes addnl. salient in situ techniques relevant to the resoln. of the interfacial chem. of CO2, notably IR spectroscopy and state-of-the-art theor. methods, currently used in the resoln. of solid and sol. carbonate species in liq.-water vapor, liq.-solid and liq.-liq. interfaces.  These techniques are directly relevant to fundamental, natural and technol. settings, such as heterogeneous and environmental catalysis and CO2 sequestration. [on SciFinder(R)]},
	keywords = {review surface chem carbon dioxide revisited},
	isbn = {0167-5729},
	author = {Taifan, William and Boily, Jean-Francois and Baltrusaitis, Jonas.}
}
