In Silico Prediction of Materials for Energy Applications

Meeting Program — September 2016

 
Dion Vlachos
Dion Vla­chos
Eliz­a­beth Inez Kel­ley Pro­fes­sor of Chem­i­cal
& Bio­mol­e­c­u­lar Engi­neer­ing and Pro­fes­sor of Physics,
Uni­ver­si­ty of Delaware

 
 
 
 
 
Abstract — In this talk, the need for new mate­ri­als in var­i­ous ener­gy domains will be dis­cussed. Mul­ti­scale sim­u­la­tion will then briefly be intro­duced as an enabling tech­nol­o­gy to address diverse engi­neer­ing top­ics. A spe­cif­ic appli­ca­tion of mul­ti­scale sim­u­la­tion is the pre­dic­tion of macro­scop­ic behav­ior from first prin­ci­ples. A more impact­ful avenue of research is how one could use mul­ti­scale mod­el­ing in reverse engi­neer­ing for pre­dict­ing new mate­ri­als for pro­duc­tion of ener­gy and chem­i­cals and ener­gy stor­age. We will demon­strate how descrip­tor-based mod­el­ing can enable such a search of nov­el mate­ri­als with emer­gent behav­ior and assess this frame­work with exper­i­ments. An out­stand­ing ques­tion is how reli­able and robust are mod­el pre­dic­tions in com­par­ing to data and our quest for search­ing new mate­ri­als. We will demon­strate this method­ol­o­gy for the spe­cif­ic exam­ple of ammo­nia decom­po­si­tion for hydro­gen pro­duc­tion for fuel cells and briefly touch upon renew­able chem­i­cals and fuels from lig­no­cel­lu­losic bio­mass.
 
Biog­ra­phy — Dion­i­sios (Dion) G. Vla­chos is the Eliz­a­beth Inez Kel­ley Pro­fes­sor of Chem­i­cal & Bio­mol­e­c­u­lar Engi­neer­ing and Pro­fes­sor of Physics at the Uni­ver­si­ty of Delaware and the Direc­tor of the Catal­y­sis Cen­ter for Ener­gy Inno­va­tion (CCEI), an Ener­gy Fron­tier Research Cen­ter (EFRC) fund­ed by the Depart­ment of Ener­gy (DOE). He obtained a five-year diplo­ma in Chem­i­cal Engi­neer­ing from the Nation­al Tech­ni­cal Uni­ver­si­ty of Athens, Greece in 1987, his M.S. and Ph.D. from the Uni­ver­si­ty of Min­neso­ta in 1990 and 1992 respec­tive­ly, and spent a post­doc­tor­al year at the Army High Per­for­mance Com­put­ing Research Cen­ter in Min­neso­ta. After that, Dr. Vla­chos joined the Uni­ver­si­ty of Mass­a­chu­setts as an assis­tant pro­fes­sor, was pro­mot­ed to an asso­ciate pro­fes­sor in 1998 and joined the Uni­ver­si­ty of Delaware in 2000. He was a vis­it­ing fel­low at Prince­ton Uni­ver­si­ty in the spring of 2000, a vis­it­ing fac­ul­ty mem­ber at Thomas Jef­fer­son Uni­ver­si­ty and Hos­pi­tal in the spring of 2007 and the George Pierce Dis­tin­guished Pro­fes­sor of Chem­i­cal Engi­neer­ing and Mate­ri­als Sci­ence at the Uni­ver­si­ty of Min­neso­ta in the fall of 2007.

Pro­fes­sor Vla­chos is the recip­i­ent of the R. H. Wil­helm Award in Chem­i­cal Reac­tion Engi­neer­ing from AIChE and is an AAAS Fel­low. He also received a NSF Career Award and an Office of Naval Research Young Inves­ti­ga­tor Award. He is a mem­ber of AIChE, ACS, the Com­bus­tion Insti­tute, MRS, the North Amer­i­can Catal­y­sis Soci­ety (NACS) and the Soci­ety for Indus­tri­al and Applied Math­e­mat­ics (SIAM).

Dr. Vla­chos’ main research thrust is mul­ti­scale mod­el­ing and sim­u­la­tion along with their appli­ca­tion to catal­y­sis, crys­tal growth, portable micro­chem­i­cal devices for pow­er gen­er­a­tion, pro­duc­tion of renew­able fuels and chem­i­cals, cat­a­lyst infor­mat­ics, detailed and reduced kinet­ic mod­el devel­op­ment and process inten­si­fi­ca­tion. He is the cor­re­spond­ing author of more than 340 ref­er­eed pub­li­ca­tions with near­ly 10,000 cita­tions and has giv­en over 200 ple­nary lec­tures, keynote lec­tures and oth­er invit­ed talks. Pro­fes­sor Vla­chos has served as an exec­u­tive edi­tor of the Chem­i­cal Engi­neer­ing Sci­ence jour­nal and also served or cur­rent­ly serves on the edi­to­r­i­al advi­so­ry board of ACS Catal­y­sis, Reac­tion Chem­istry & Engi­neer­ing, Indus­tri­al and Engi­neer­ing Chem­istry Research, Applied Catal­y­sis A: Gen­er­al, Pro­ceed­ings of the Com­bus­tion Insti­tute, the Open Ener­gy and Fuels Jour­nal, the Jour­nal of Nano Ener­gy and Pow­er Research and the Jour­nal of Chem­i­cal Engi­neer­ing & Process Tech­nol­o­gy.

Insight into Supported Metal Catalyst Stability by Quantifying Thermodynamic Interactions at the Solid-liquid Interface

Meeting Program — April 2016

 
Robert Rioux
Robert Rioux
Friedrich G. Helf­ferich Asso­ciate Pro­fes­sor of Chem­i­cal Engi­neer­ing
Penn­syl­va­nia State Uni­ver­si­ty

 
 
 
 
 
Abstract — Indus­tri­al appli­ca­tions of sup­port­ed late tran­si­tion met­al cat­a­lysts demand eco­nom­ic and scal­able syn­the­sis of these cat­a­lysts and cur­rent syn­thet­ic meth­ods lack pre­ci­sion in terms of size, shape and com­po­si­tion­al con­trol. More­over, sup­port­ed met­al cat­a­lysts suf­fer from poor sta­bil­i­ty, man­i­fest­ed in the form of sin­ter­ing (i.e., par­ti­cle growth) dur­ing reac­tion. The prop­er selec­tion of the oxide sup­port is of great impor­tance to ensure high dis­per­sion, activ­i­ty and selec­tiv­i­ty of the nanopar­ti­cles. The abil­i­ty of these sup­ports to enhance the dis­per­sion of the active met­al on their sur­face and con­trol their mor­phol­o­gy and sin­ter­ing kinet­ics is fun­da­men­tal­ly relat­ed to the nature and strength of the metal–metal oxide inter­ac­tion at the time of adsorp­tion. In this work, we have uti­lized isother­mal titra­tion calorime­try (ITC), a tech­nique capa­ble of quan­ti­fy­ing the ther­mo­dy­nam­ic descrip­tion (ΔG, ΔH, ΔS, n (sto­i­chiom­e­try)) of tran­si­tion met­al asso­ci­a­tion with a sup­port mate­r­i­al in a sin­gle exper­i­ment. After pro­vid­ing a brief intro­duc­tion to ITC and meth­ods of cat­a­lyst syn­the­sis, we will dis­cuss our results to quan­ti­fy the elec­tro­sta­t­ic inter­ac­tions between sol­vat­ed tran­si­tion met­al ions and charged ampho­teric met­al oxide sur­face. With­in this inter­ac­tion-type, we have stud­ied both refrac­to­ry and reducible met­al oxides. With a reducible met­al oxide, ceria, we demon­strate a poten­tial­ly new mech­a­nism of adsorp­tion, which may describe the suc­cess­ful sta­bi­liza­tion of noble met­als enabling main­te­nance of small sized nanopar­ti­cles com­pared to oth­er oxide sup­ports. In addi­tion to ITC, bulk uptake stud­ies have aid­ed in quan­ti­fy­ing the amount of met­al pre­cur­sor adsorbed on the sup­port sur­face and equi­lib­ri­um isotherms describe the uptake behav­ior and may pro­vide insight for pre­dict­ing long term sta­bil­i­ty of the nanopar­ti­cles. In the sec­ond half of the talk, we dis­cuss the adsorp­tion of tran­si­tion met­al oxide and hydrox­ide nanopar­ti­cles in the gal­leries of of Nb-based per­ovskites. ITC was used to quan­ti­ta­tive­ly rank the strength of adsorp­tion between the met­al nanopar­ti­cle and their propen­si­ty to sin­ter, as assessed by in-situ, high-tem­per­a­ture trans­mis­sion elec­tron microscopy. In both exam­ples, we will empha­size this ini­tial inter­ac­tion at the sol­id-liq­uid inter­face is impor­tant and con­veys a his­to­ry effect to the cat­a­lyst that is evi­dent dur­ing post-pro­cess­ing (dry­ing, cal­ci­na­tion and reduc­tion). The esti­mat­ed ther­mo­dy­nam­ic para­me­ters are expect­ed to quan­ti­fy the type of bond­ing at the inter­face, shed light on the bind­ing mech­a­nism and the growth and sin­ter­ing kinet­ics of sup­port­ed cat­a­lysts.
 
Biog­ra­phy — Robert (Rob) M Rioux is the Friedrich G. Helf­ferich Asso­ciate Pro­fes­sor of Chem­i­cal Engi­neer­ing at the Penn­syl­va­nia State Uni­ver­si­ty. Pri­or to join­ing the Penn­syl­va­nia State Uni­ver­si­ty in 2008, he was a Nation­al Insti­tutes of Health Post­doc­tor­al Fel­low at Har­vard Uni­ver­si­ty in the Depart­ment of Chem­istry and Chem­i­cal Biol­o­gy work­ing with Pro­fes­sor George White­sides. He received his Ph.D. in phys­i­cal chem­istry from the Uni­ver­si­ty of Cal­i­for­nia, Berke­ley in 2006 work­ing for Pro­fes­sor Gabor Somor­jai. He holds a B.S. and M.S. degree in chem­i­cal engi­neer­ing from Worces­ter Poly­tech­nic Insti­tute and the Penn­syl­va­nia State Uni­ver­si­ty, respec­tive­ly. Since join­ing the Penn. State fac­ul­ty, he has received a num­ber of awards, includ­ing a DARPA Young Fac­ul­ty Award, an Air Force Office of Sci­en­tif­ic Research Young Inves­ti­ga­tor Pro­gram Award, a NSF CAREER Award and a 3M Non-Tenured Fac­ul­ty Award. Research in his lab­o­ra­to­ry is cur­rent­ly spon­sored by NSF, DOE-BES, DARPA, AFOSR, AFRL, ACS-PRF and indus­try. His group’s cur­rent research focus is on the devel­op­ment of spa­tial­ly- and tem­po­ral­ly-resolved spec­tro­scop­ic tech­niques for imag­ing cat­alyt­ic chem­istry, sin­gle mol­e­cule meth­ods to under­stand sin­gle molecule/particle cat­alyt­ic kinet­ics and dynam­ics, elu­ci­dat­ing reac­tion mech­a­nisms in nanoscale sys­tems, includ­ing cat­a­lyst syn­the­sis, devel­op­ment of solu­tion calori­met­ric tech­niques to under­stand cat­alyt­ic process­es at the sol­id-liq­uid inter­face and the devel­op­ment of base-met­al cat­a­lysts for chemos­e­lec­tive chem­i­cal trans­for­ma­tions, includ­ing bio­mass to chem­i­cals con­ver­sion.

Identification of Active Sites for Methyl Lactate Dehydration on Faujasites

Meeting Program — March 2016

 
Bingjun Xu
Bingjun Xu
Chem­i­cal and Bio­mol­e­c­u­lar Engi­neer­ing
Uni­ver­si­ty of Delaware

 
 
 
 
 
 
 
 
Abstract — The dwin­dling reserve of crude oil and surge in nat­ur­al gas pro­duc­tion is rapid­ly chang­ing the mix of the car­bon source pool for the pro­duc­tion of fuels and chem­i­cal feed­stocks, and in turn cre­at­ing short­ages of sev­er­al key com­mod­i­ty chem­i­cals, e.g., propy­lene and buta­di­ene. The short­age of cer­tain com­mod­i­ty chem­i­cals, such as propy­lene, dri­ves up their prices, which in turn rais­es the cost of the down­stream chem­i­cals, such as acrylic acid. In this regard, lig­no­cel­lu­losic bio­mass derived feed­stocks, e.g., lac­tic acid and its esters, can poten­tial­ly bridge the gap. Cur­rent­ly, the com­mer­cial fer­men­ta­tion process using bio­mass-derived sug­ars can achieve a lac­tic acid (or its esters) yield of up to 90%. The absence of effi­cient and selec­tive cat­a­lyst for lac­tic acid dehy­dra­tion is the main miss­ing link in the pro­duc­tion of renew­able acrylic acid. The pri­ma­ry road­block for the ratio­nal design of cat­a­lysts for lac­tic acid dehy­dra­tion is the lack of the mech­a­nis­tic under­stand­ing of the nature of active sites and mech­a­nis­tic steps lead­ing to the selec­tive removal of the α-hydrox­yl group by dehy­dra­tion. Through kinet­ic and in-situ spec­tro­scop­ic inves­ti­ga­tions, we iden­ti­fy the dehy­dra­tion reac­tion pro­ceeds through dis­so­cia­tive adsorp­tion, acid-medi­at­ed dehy­dra­tion, and asso­cia­tive des­orp­tion steps. These mech­a­nis­tic insights will guide the design of selec­tive cat­a­lysts for this reac­tion.
 
Biog­ra­phy — Bingjun Xu is cur­rent­ly an Assis­tant Pro­fes­sor in the Depart­ment of Chem­i­cal and Bio­mol­e­c­u­lar Engi­neer­ing at Uni­ver­si­ty of Delaware. Dr. Xu received his Ph.D. in Phys­i­cal Chem­istry, advised by Prof. Friend, from Har­vard Uni­ver­si­ty in 2011. His the­sis estab­lished a mech­a­nis­tic frame­work for oxida­tive cou­pling reac­tions on Au sur­face through sur­face sci­ence stud­ies. Dr. Xu worked with Prof. Davis at Cal­tech on the devel­op­ment of a low tem­per­a­ture, man­ganese oxide based ther­mo­chem­i­cal cycle for water split­ting. Upon fin­ish­ing his post­doc, he joined Uni­ver­si­ty of Delaware in the fall of 2013. The cur­rent research inter­est of the Xu lab spans het­ero­ge­neous catal­y­sis, elec­tro­catal­y­sis and in-situ spec­troscopy.

Activation and Self-Initiation in the Phillips Ethylene Polymerization Catalyst

Meeting Program — February 2016

 
Susannah Scott
Susan­nah Scott
Dun­can and Suzanne Mel­lichamp Chair in Sus­tain­able Catal­y­sis
Chem­i­cal Engi­neer­ing and Chem­istry & Bio­chem­istry
Uni­ver­si­ty of Cal­i­for­nia, San­ta Bar­bara

 
 
 
 
 
 
 
 
Abstract — The mech­a­nism of spon­ta­neous acti­va­tion of the Phillips (Cr/SiO2) eth­yl­ene poly­mer­iza­tion cat­a­lyst in the absence of an alky­lat­ing co-cat­a­lyst is one of the longest-stand­ing prob­lems in het­ero­ge­neous catal­y­sis. Exper­i­men­tal and com­pu­ta­tion­al evi­dence has long point­ed to organochromium(III) active sites, and the prepa­ra­tion of graft­ed (SiO)2CrCH(SiMe3)2 sites by the reac­tion of Cr[CH(SiMe3)2]3 with par­tial­ly dehy­drox­y­lat­ed sil­i­ca sup­ports this con­clu­sion. How­ev­er, a plau­si­ble mech­a­nism for their for­ma­tion from the inter­ac­tion of chro­mate and eth­yl­ene alone remains to be found. A key issue is the incom­men­su­rate nature of the required redox reac­tions, since Cr(VI) must be reduced by an odd num­ber of elec­trons (three), while only closed-shell organ­ic oxi­da­tion prod­ucts are detect­ed. For the CO-reduced cat­a­lyst, Cr K-edge XANES, EPR and UV-vis spec­tro­scopies are con­sis­tent with ini­tial step-wise reduc­tion of Cr(VI) in two-elec­tron steps, first to Cr(IV), and ulti­mate­ly to Cr(II). Accord­ing to Cr K-edge EXAFS and UV-vis spec­troscopy, the Cr(II) sites have a coor­di­na­tion num­ber high­er than two, most like­ly through inter­ac­tion with neigh­bor­ing silox­ane oxy­gens. After removal of adsorbed CO, the Cr(II) sites react with eth­yl­ene in an over­all one-elec­tron redox reac­tion to gen­er­ate organochromium(III) sites and organ­ic rad­i­cals.
 
Biog­ra­phy — Scott received her B.Sc. in Chem­istry from the Uni­ver­si­ty of Alber­ta (Cana­da) in 1987, and her Ph.D. in Inor­gan­ic Chem­istry from Iowa State Uni­ver­si­ty in 1991, where she worked with J. Espen­son and A. Bakac on the acti­va­tion of O2 and organ­ic oxi­da­tion mech­a­nisms. She was a NATO Post­doc­tor­al Fel­low with Jean-Marie Bas­set at the Insti­tut de recherch­es sur la catal­yse (CNRS) in Lyon, France, before join­ing the fac­ul­ty of the Uni­ver­si­ty of Ottawa (Cana­da) in 1994 as an Assis­tant Pro­fes­sor of Chem­istry. She held an NSERC Women’s Fac­ul­ty Award, a Cot­trell Schol­ar Award, a Union Car­bide Inno­va­tion Award and was named a Cana­da Research Chair in 2001. She moved to the Uni­ver­si­ty of Cal­i­for­nia, San­ta Bar­bara in 2003, where she is cur­rent­ly holds the Dun­can and Suzanne Mel­lichamp Chair in Sus­tain­able Catal­y­sis, with joint fac­ul­ty appoint­ments in both Chem­i­cal Engi­neer­ing and Chem­istry & Bio­chem­istry. She directs the NSF-spon­sored Part­ner­ship for Inter­na­tion­al Research and Edu­ca­tion in Elec­tron Chem­istry and Catal­y­sis at Inter­faces, a col­lab­o­ra­tive research pro­gram involv­ing UCSB and sev­er­al promi­nent catal­y­sis research groups in Chi­na. Her research inter­ests include sur­face organometal­lic chem­istry, olefin poly­mer­iza­tion, nano­ma­te­ri­als, bio­mass con­ver­sion, envi­ron­men­tal catal­y­sis and the devel­op­ment of new kinet­ic and spec­tro­scop­ic meth­ods to probe reac­tion mech­a­nisms at sur­faces. In 2013, Scott became an Asso­ciate Edi­tor for the jour­nal ACS Catal­y­sis.

CO2 Conversion via Catalysis and Electrocatalysis

Meeting Program — January 2016

 
Jingguang Chen
Jing­guang Chen
Thay­er Lind­s­ley Pro­fes­sor of Chem­i­cal Engi­neer­ing
Colum­bia Uni­ver­si­ty

 
 
 
 
 
 
 
 
Abstract — Ocean acid­i­fi­ca­tion and cli­mate change are expect­ed to be two of the most dif­fi­cult sci­en­tif­ic chal­lenges of the 21st cen­tu­ry. Con­vert­ing CO2 into valu­able chem­i­cals and fuels is one of the most prac­ti­cal routes for reduc­ing CO2 emis­sions while fos­sil fuels con­tin­ue to dom­i­nate the ener­gy sec­tor. The cat­alyt­ic reduc­tion of CO2 by H2 can lead to the for­ma­tion of three types of prod­ucts: CO through the reverse water-gas shift (RWGS) reac­tion, methanol via selec­tive hydro­gena­tion, and hydro­car­bons through com­bi­na­tion of CO2 reduc­tion with Fis­ch­er-Trop­sch (FT) reac­tions. In the cur­rent talk we will dis­cuss some of our recent results in CO2 con­ver­sion via both het­ero­gen­er­ous catal­y­sis and elec­tro­catal­y­sis. Our research approach­es involve the com­bi­na­tion of DFT cal­cu­la­tions and sur­face sci­ence stud­ies over sin­gle crys­tal sur­faces, eval­u­a­tions over sup­port­ed cat­a­lysts, and in-situ char­ac­ter­i­za­tion under reac­tion con­di­tions. We will also dis­cuss chal­lenges and oppor­tu­ni­ties in this impor­tant research field.
 
Biog­ra­phy — Jing­guang Chen is the Thay­er Lind­s­ley Pro­fes­sor of chem­i­cal engi­neer­ing at Colum­bia Uni­ver­si­ty. He received his PhD degree from the Uni­ver­si­ty of Pitts­burgh and then car­ried out his Hum­boldt post­doc­tor­al research in Ger­many. After spend­ing sev­er­al years as a staff sci­en­tist at Exxon Cor­po­rate Research he start­ed his aca­d­e­m­ic career at the Uni­ver­si­ty of Delaware in 1998, and then took the roles as the direc­tor of the Cen­ter for Cat­alyt­ic Sci­ence and Tech­nol­o­gy and the Claire LeClaire Pro­fes­sor of chem­i­cal engi­neer­ing. He moved to Colum­bia Uni­ver­si­ty in 2012. He is the co-author of 20 US patents and over 300 jour­nal arti­cles with over 12,000 cita­tions. He received many awards, includ­ing the awards from the catal­y­sis clubs of Philadel­phia (2004), New York (2008), Chica­go (2011) and Michi­gan (2015). He recent­ly won the 2015 George Olah award from the Amer­i­can Chem­i­cal Soci­ety.

Engineering Molecular Transformations over Supported Metal Catalysts for the Sustainable Conversion of Biomass-Derived Intermediates to Chemicals and Fuels

Meeting Program — October 2015

 
Matt Neurock
Matt Neu­rock
Shell Pro­fes­sor of Chem­i­cal Engi­neer­ing and Mate­ri­als Sci­ence
Uni­ver­si­ty of Min­neso­ta

 
 
 
 
 
 
 
 
Abstract — Future strate­gies for ener­gy pro­duc­tion will undoubt­ed­ly require process­es and mate­ri­als that can effi­cient­ly con­vert sus­tain­able resources such as bio­mass into fuels and chem­i­cals. While nature’s enzymes ele­gant­ly inte­grate high­ly active cen­ters togeth­er with adap­tive nanoscale envi­ron­ments to con­trol the cat­alyt­ic trans­for­ma­tion of mol­e­cules to spe­cif­ic prod­ucts, they are dif­fi­cult to incor­po­rate into large scale indus­tri­al process­es and lim­it­ed in terms of their sta­bil­i­ty. The design of more robust het­ero­ge­neous cat­alyt­ic mate­ri­als that can mim­ic enzyme behav­ior, how­ev­er, has been hin­dered by our lim­it­ed under­stand­ing of how such mol­e­c­u­lar trans­for­ma­tions pro­ceed over inor­gan­ic mate­ri­als. The tremen­dous advances in ab ini­tio the­o­ret­i­cal meth­ods, mol­e­c­u­lar sim­u­la­tions and high per­for­mance com­put­ing that have occurred over the past two decades pro­vide unprece­dent­ed abil­i­ty to track these trans­for­ma­tions and how they pro­ceed at spe­cif­ic sites and with­in par­tic­u­lar envi­ron­ments. This infor­ma­tion togeth­er with the unique abil­i­ties to fol­low such trans­for­ma­tions spec­tro­scop­i­cal­ly is enabling the design of unique atom­ic sur­face ensem­bles and nanoscale reac­tion envi­ron­ment that can effi­cient­ly cat­alyze spe­cif­ic mol­e­c­u­lar trans­for­ma­tions. This talk dis­cuss­es recent advances in com­pu­ta­tion­al catal­y­sis and their appli­ca­tion to engi­neer­ing mol­e­c­u­lar trans­for­ma­tions for the con­ver­sion of bio­mass into chem­i­cals and fuels. We will dis­cuss the active sites, mech­a­nisms and nanoscale reac­tion envi­ron­ments involved in spe­cif­ic bond mak­ing and break­ing reac­tions impor­tant in the con­ver­sion of bio­mass-derived inter­me­di­ates into chem­i­cals and fuels and the design of 3D envi­ron­ments nec­es­sary to car­ry out such trans­for­ma­tions.
 
Biog­ra­phy — Matt Neu­rock is the Shell Pro­fes­sor of Chem­i­cal Engi­neer­ing and Mate­ri­als Sci­ence at the Uni­ver­si­ty of Min­neso­ta. He received his B.S. degree in Chem­i­cal Engi­neer­ing from Michi­gan State Uni­ver­si­ty and his Ph.D. from the Uni­ver­si­ty of Delaware in 1992. He worked as a Post­doc­tor­al Fel­low at the Eind­hoven Uni­ver­si­ty of Tech­nol­o­gy in the Nether­lands from 1992–1993 and sub­se­quent­ly as Vis­it­ing Sci­en­tist in the Cor­po­rate Catal­y­sis Cen­ter at DuPont from 1993–1994. He joined the fac­ul­ty in Chem­i­cal Engi­neer­ing at the Uni­ver­si­ty of Vir­ginia in 1995 where he held joint appoint­ments in Chem­i­cal Engi­neer­ing and Chem­istry. In 2014 he moved to the Uni­ver­si­ty of Min­neso­ta and is cur­rent­ly on the fac­ul­ty in Chem­i­cal Engi­neer­ing and Mate­ri­als Sci­ence. He has made sem­i­nal advances to devel­op­ment and appli­ca­tion of com­pu­ta­tion­al meth­ods toward under­stand­ing cat­alyt­ic and elec­tro­cat­alyt­ic reac­tion mech­a­nisms, and the sites and envi­ron­ments that car­ry out reac­tions under work­ing con­di­tions. He has received var­i­ous awards for his research in com­pu­ta­tion­al catal­y­sis and mol­e­c­u­lar reac­tion engi­neer­ing includ­ing the Robert Bur­well Lec­ture­ship from the North Amer­i­can Catal­y­sis Soci­ety, R.H. Wil­helm Award in Chem­i­cal Reac­tion Engi­neer­ing from the Amer­i­can Insti­tute of Chem­i­cal Engi­neers, Paul H. Emmett Award in Fun­da­men­tal Catal­y­sis from the North Amer­i­can Catal­y­sis Soci­ety, Dis­tin­guished Vis­it­ing Pro­fes­sor of Uni­ver­si­ty of Mont­pel­li­er, East­man Chem­i­cal Lec­tur­er at the Uni­ver­si­ty of Cal­i­for­nia Berke­ley, Richard S. H. Mah Lec­tur­er at North­west­ern Uni­ver­si­ty, Johansen-Cros­by Lec­tur­er at Michi­gan State Uni­ver­si­ty, NSF Career Devel­op­ment Award, DuPont Young Inves­ti­ga­tor Award, Ford Young Fac­ul­ty Award. He has co-authored over 240 papers, two patents and two books. He is an edi­tor for the Jour­nal of Catal­y­sis and serves on numer­ous oth­er edi­to­r­i­al and advi­so­ry boards.

Catalysis for renewable fuels and chemicals: Challenges today and a look into where we are going

Meeting Program — November 2015

 
John Holladay
John Hol­la­day
Bio­mass Sec­tor Man­ag­er, and Asso­ciate Direc­tor of the Insti­tute for Inte­grat­ed Catal­y­sis
Pacif­ic North­west Nation­al Lab­o­ra­to­ry

 
 
 
 
 
 
 
 
Abstract — Renew­able car­bon sources, such as bio­mass and sug­ars, offer alter­na­tive start­ing mate­ri­als for pro­duc­ing fuels and chem­i­cals. How­ev­er, catal­y­sis of high­ly oxy­genat­ed mate­ri­als, often oper­at­ing in the con­densed phase, present sub­stan­tial chal­lenges with cat­a­lyst deac­ti­va­tion due to poi­son­ing and reac­tor bed/support sta­bil­i­ty. In essence, the cat­a­lysts devel­oped with­in the petro­chem­i­cal indus­try are often not suit­able and new solu­tions are need­ed if we are to match the effi­cien­cy that has been born from near­ly 90 years of sci­ence and tech­nol­o­gy aimed at hydro­car­bon pro­cess­ing.
 
In cov­er­ing chal­lenges today we will sur­vey two fam­i­lies of cat­alyt­ic tech­nolo­gies that pro­duce fuels—with an empha­sis on dis­til­lates and mid-dis­til­lates and chem­i­cal prod­ucts. These tech­nolo­gies will cov­er (i) upgrad­ing of oxy­genates (from alco­hols to com­plex bio-oils) and (ii) catal­y­sis of fer­men­ta­tion derived mol­e­cules that have been min­i­mal­ly processed. The pri­ma­ry focus will be on prob­lems and spe­cif­ic solu­tions that allowed long term, sta­ble and effi­cient oper­a­tion under con­tin­u­ous reac­tion con­di­tions suit­able for indus­try.
 
In part 2 of the lec­ture we will take a for­ward look toward where we would like to move the state of cat­a­lyst tech­nol­o­gy to allow pro­cess­ing of a broad­er range of car­bon from waste resources at the (small) size of the point source while keep­ing cap­i­tal and oper­at­ing cost low. Such feed­stocks include gaseous streams, such as CO-rich off gas; wet streams from food pro­cess­ing and waste water sludges; as well as dry streams from agri­cul­ture and for­est residues or munic­i­pal sol­id waste.
 
Biog­ra­phy — John Hol­la­day joined the Pacif­ic North­west Nation­al Lab­o­ra­to­ry (PNNL) in 2001 after work­ing for five years at Union Car­bide in South Charleston, WV. John cur­rent­ly serves as the Bio­mass Sec­tor Man­ag­er at PNNL, where he is respon­si­ble for shap­ing PNNL’s strat­e­gy and vision for renew­able fuels and chem­i­cals. The pro­gram focus­es on mul­ti­ple areas includ­ing: devel­op­ing cost-effec­tive cat­a­lysts for renew­able car­bon con­ver­sion, learn­ing from the effi­cien­cy that fun­gi offers for nat­u­ral­ly pro­cess­ing bio­mass, and under­stand­ing alter­na­tive means for pro­duc­ing bio­mass in waste streams that are wet/dry or gaseous. He facil­i­tates PNNL’s col­lab­o­ra­tion with oth­ers in acad­e­mia, indus­try and gov­ern­ment to advance the nation’s bio­fu­els research. He served as Chief Sci­en­tif­ic Offi­cer for the Nation­al Advanced Bio­fu­els Con­sor­tium, Chief Oper­a­tions Offi­cer for the Nation­al Alliance for Bio­fu­els and Bio­prod­ucts and is cur­rent­ly an Asso­ciate Direc­tor of the Insti­tute for Inte­grat­ed Catal­y­sis at PNNL.