Author Archives: Edrick Morales

2013 Spring Symposium

8:00 amReg­is­tra­tion and Con­ti­nen­tal Break­fast
8:55 amOpen­ing Remarks
9:00 amCharles H.F. PedenNew Insights into the Syn­the­sis of Methanol on Cop­per
Charles H. F. Peden, Pacif­ic North­west Nation­al Lab­o­ra­to­ry
Abstract »
9:50 amJeffrey GreeleyA First Prin­ci­ples View of Reac­tiv­i­ty Trends in Het­ero­ge­neous Catal­y­sis and Elec­tro­catal­y­sis
Jef­frey Gree­ley, Pur­due Uni­ver­si­ty
Abstract »
10:40 amCof­fee Break
11:00 amMichael A. SmithSup­port­ed Cat­a­lysts: Does Sur­face Rough­ness Mat­ter? A Case Study With VOx-SBA-15
Michael A. Smith, Vil­lano­va Uni­ver­si­ty
Abstract »
11:50 amThomas R. GordonNon­aque­ous Strate­gies to Manip­u­late the Mor­phol­o­gy, Phase, and Pho­to­cat­alyt­ic Activ­i­ty of Monodis­perse TiO2 Nanocrys­tals
Thomas R. Gor­don, Uni­ver­si­ty of Penn­syl­va­nia — CCP Stu­dent Poster Com­pe­ti­tion win­ner
Abstract »
12:10 pmLunch Buf­fet
1:10 pmThomas F. DegnanCatal­y­sis in a Pock­et: The MCM-22 Sto­ry
Thomas F. Deg­nan, Jr., Exxon­Mo­bil — 2012 Cia­pet­ta Award Lec­ture
Abstract »
2:10 pmDongxia LiuCat­alyt­ic Char­ac­ter­i­za­tion of Hier­ar­chi­cal Meso-/mi­cro­p­orous Lamel­lar Zeo­lite Cat­a­lysts
Dongx­ia Liu, Uni­ver­si­ty of Mary­land — Col­lege Park
Abstract »
3:00 pm Announce­ment of 2013 Catal­y­sis Club of Philadel­phia Award Win­ner
3:05 pmCof­fee Break
3:20 pmMichael T. KleinSoft­ware Tools for the Con­struc­tion of Detailed Kinet­ic Mod­els
Michael T. Klein, Uni­ver­si­ty of Delaware
Abstract »
4:10 pmAndrew M. RappePolar sub­strates and non­sto­i­chio­met­ric sur­faces:
new routes to active and con­trol­lable het­ero­ge­neous cat­a­lysts

Andrew M. Rappe, Uni­ver­si­ty of Penn­syl­va­nia
Abstract »
5:00 pmClos­ing Remarks
Down­load sym­po­sium pro­gram » | Direc­tions to Dou­ble Tree Hotel »

2012 — 2013 Officers

 

Chair
Bjorn Mod­en
Zeolyst Inter­na­tion­al
Chair-Elect
Carl Men­ning
DuPont
Past Chair
Joe Fedeyko
John­son Matthey
Trea­sur­er
Haiy­ing Chen
John­son Matthey
Sec­re­tary
Anton Petushkov
Zeolyst Inter­na­tion­al
Pro­gram Chair
Yaritza Lopez
John­son Matthey
Arrange­ments Chair
Jacob Wein­er
Uni­ver­si­ty of Delaware
Direc­tor Spon­sor­ship
Charles Coe
Vil­lano­va Uni­ver­si­ty
Direc­tor Mem­ber­ship
Parag Shah
PQ Cor­po­ra­tion
Direc­tor Poster Ses­sion
Vladimiros Niko­lakis
Uni­ver­si­ty of Delaware
Web­mas­ter
Edrick Morales
 
Rep­re­sen­ta­tive to NACS
Anne Gaffney
INVISTA

Daniel Resasco is the recipient of the 2013 Catalysis Club of Philadelphia Award

Daniel_ResascoThe Catal­y­sis Club of Philadel­phia is pleased to announce Dr. Daniel Resas­co as the recip­i­ent of the 2013 Catal­y­sis Club of Philadel­phia Award, in recog­ni­tion of his many con­tri­bu­tions relat­ed to sup­port­ed met­al and sol­id acid catal­y­sis, hydro­car­bon con­ver­sion, nan­otube syn­the­sis, and bio­mass-derived com­pound upgrad­ing.

Prof. Resas­co obtained his PhD in chem­i­cal engi­neer­ing from Yale Uni­ver­si­ty in 1983 under the direc­tion of Gary Haller. While at Yale, he co-authored a sem­i­nal work explain­ing strong met­al-sup­port inter­ac­tions on Rh/TiO2 cat­a­lysts that sub­se­quent­ly became a Cur­rent Con­tents Cita­tion Clas­sic. After grad­u­a­tion from Yale, he joined the chem­i­cal engi­neer­ing depart­ment of the Nation­al Uni­ver­si­ty of Mar del Pla­ta, Argenti­na, even­tu­al­ly serv­ing as depart­ment chair. In 1991 he returned to the US as Senior Sci­en­tist at the Sun Com­pa­ny, and in 1993 he joined the School of Chem­i­cal, Bio­log­i­cal and Mate­ri­als Engi­neer­ing at the Uni­ver­si­ty of Okla­homa where he is now the George Lynn Cross Research Pro­fes­sor and Dou­glas & Hil­da Bourne Chair of Chem­i­cal Engi­neer­ing.

Prof. Resasco’s research in het­ero­ge­neous catal­y­sis has always aimed at impor­tant appli­ca­tions, but has been strong­ly ground­ed in fun­da­men­tals of struc­ture-prop­er­ty rela­tion­ships and char­ac­ter­i­za­tion of cat­a­lysts and mech­a­nisms. Ini­tial­ly, his research pro­gram exam­ined strong sol­id acid catal­y­sis and sup­port­ed met­al catal­y­sis for hydro­car­bon pro­cess­ing. In the late 90s, Resasco’s group began inves­ti­ga­tion of het­ero­ge­neous cat­alyt­ic syn­the­sis of sin­gle-wall car­bon nan­otubes, dis­cov­er­ing that care­ful con­trol of the cat­a­lyst nanos­truc­ture enabled unprece­dent­ed chi­ral selec­tiv­i­ty in the nan­otubes.

Their work led to the patent­ed CoMo­Cat process, capa­ble of scale­up to indus­tri­al pro­duc­tion, and a spin­off com­pa­ny, South­West Nan­oTech­nolo­gies. More recent­ly, Resasco’s work on upgrad­ing of bio­mass-derived com­pounds led to the devel­op­ment of Janus nanopar­ti­cle cat­a­lysts which simul­ta­ne­ous­ly sta­bi­lize high inter­fa­cial area emul­sions and car­ry out upgrad­ing reac­tions in both the aque­ous and organ­ic phas­es. This work was ini­tial­ly report­ed in Sci­ence in Jan­u­ary, 2010.

Prof. Resas­co has authored well over 200 archival jour­nal arti­cles which have been cit­ed over 8,000 times, 32 indus­tri­al­patents, and over 120 invit­ed lec­tures. From 2001 – 2007 Resas­co also served as asso­ciate edi­tor of the Jour­nal of Catal­y­sis.

Prof. Resas­co will be hon­ored with a plaque an hon­o­rar­i­um ($1000) dur­ing his award pre­sen­ta­tion at the Catal­y­sis Club of Philadelphia’s month­ly meet­ings in the upcom­ing 2013–2014 sea­son.

Catalysis Club of Philadelphia — Announcement of Election Results

The elec­tions for the 2013–2014 sea­son of the Catal­y­sis Club of Philadel­phia (CCP) were held on April 18, 2013.

The new­ly elect­ed offi­cers to the CCP Exec­u­tive Com­mit­tee are:

  • Chair-Elect: Vladimiros Niko­lakis
  • Trea­sur­er: Steve Har­ris
  • NACS Rep­re­sen­ta­tive: Anne Gaffney
  • Direc­tors
    • Yaritza Lopez
    • Parag Shah
    • Ale­jan­dra Rivas-Car­dona

The pro­pos­al to amend BY–LAW IV — Offi­cers, sec­tion 5 to include the posi­tion of Web­mas­ter among the appoint­ed posi­tions was approved. The com­plete CCP by-laws are avail­able at catal​y​sis​clubphilly​.org/​a​b​o​u​t​/​b​y​-​l​aws.

Seventh World Congress on Oxidation Catalysis

7WCOCAdvThe 7th World Con­gress on Oxi­da­tion Catal­y­sis aims to focus on the under­stand­ing of cat­alyt­ic oxi­da­tion phe­nom­e­na across time and length scales, tak­ing togeth­er the fun­da­men­tal phe­nom­e­na that is most often the focus of acad­e­mia with the process­es and appli­ca­tions that dri­ve indus­try. The ses­sion titled From Fun­da­men­tals to Appli­ca­tion includes exist­ing and nascent top­ics that bridge fun­da­men­tal under­stand­ing to cur­rent and emerg­ing tech­nolo­gies. For exam­ple, materials/catalyst prepa­ra­tion and design top­ics address the mul­ti­func­tion­al nature inher­ent in oxi­da­tion process cat­a­lysts. Emerg­ing alter­na­tive or “green” oxi­dants can be used in both het­ero­ge­neous and homo­ge­neous process­es to ben­e­fit selec­tiv­i­ty. Chem­i­cal loop­ing process­es promise to elim­i­nate the pri­ma­ry source of nitro­gen oxides.

A new ses­sion for­mat is includ­ed with the goal of pre­sent­ing new ideas and method­olo­gies for decod­ing the com­plex­i­ty inher­ent in catal­y­sis and cat­alyt­ic process­es. Pre­sen­ters are encour­aged to dis­cuss excit­ing com­bi­na­tions of the­o­ry and exper­i­ment and the com­bi­na­tion of mul­ti­ple exper­i­men­tal tech­niques. Pre­sen­ta­tions will be sched­uled ear­ly in the pro­gram with a dis­cus­sion work­shop to gen­er­ate con­sen­sus on the cur­rent state and direc­tion of the field.

The oxida­tive cat­alyt­ic appli­ca­tions impor­tant to indus­try in a great sense dri­ve the fun­da­men­tal work dis­cussed above. The petro­chem­i­cal process­es focused on syn­gas generation/conversion, com­bus­tion, par­tial and selec­tive oxi­da­tion, amines and C1 chem­istry, along with process­es for bio­mass con­ver­sion to fuels will be pre­sent­ed. Fine chem­i­cal and phar­ma­ceu­ti­cal pro­duc­tion that gen­er­al­ly employ homo­ge­neous oxi­da­tions are cov­ered among the subtopics of olefin and aro­mat­ic oxi­da­tion, epox­i­da­tion and the chem­istry of rad­i­cal species. Final­ly, the con­tri­bu­tion of catal­y­sis to envi­ron­men­tal tech­nolo­gies such as VOC oxi­da­tion, waste­water treat­ment and autoex­haust catal­y­sis will be pre­sent­ed.

The Con­gress begins with a full day on Sun­day, June 9th, and lasts through Wednes­day June 12th. It will be held in Saint Louis, Mis­souri on the cam­pus of Wash­ing­ton Uni­ver­si­ty. With Wash­ing­ton Uni­ver­si­ty act­ing as host the Con­gress is made quite eco­nom­i­cal and many will find the reg­is­tra­tion prices cou­pled with the avail­abil­i­ty of cam­pus hous­ing a pleas­ant sur­prise. The Con­gress din­ner will be on Tues­day, June 11 and a group excur­sion to the top of the Gate­way Arch will take place on Wednes­day, June 12. For more infor­ma­tion about the 7th World Con­gress, vis­it www​.7wcoc​.org.

Polar Substrates and Nonstoichiometric Surfaces: New Routes to Active and Controllable Heterogeneous Catalysts

2013 Spring Symposium

 
Andrew M. Rappe
Pen­ner­gy Co-Direc­tor
Depart­ment of Chem­istry
Uni­ver­si­ty of Penn­syl­va­nia
Philadel­phia, PA 19104
rappe@​sas.​upenn.​edu

 
Abstract — The quest to design sur­faces with use­ful cat­alyt­ic activ­i­ty has received a dra­mat­ic boost from mod­ern tech­niques of oxide epi­tax­i­al growth and char­ac­ter­i­za­tion. This unprece­dent­ed exper­i­men­tal con­trol of oxide sur­faces opens great oppor­tu­ni­ties to design new cat­a­lysts using the­o­ry and mod­el­ing. In this talk, I will describe a vari­ety of new approach­es for tai­lor­ing sur­face prop­er­ties by con­trol­ling oxide com­po­si­tion and struc­ture, before focus­ing on two spe­cif­ic exam­ples. 1. Polar oxides show struc­tur­al defor­ma­tions that change the struc­ture and com­po­si­tion of sur­faces. 2. Anneal­ing com­plex oxides can lead to sur­face recon­struc­tions with com­po­si­tions dif­fer­ent from any bulk mate­r­i­al. These tech­niques lead to sur­faces with under­co­or­di­nat­ed tran­si­tion met­al cations that should offer nov­el reac­tiv­i­ty.
 

Andrew M. Rappe

Andrew M. Rappe

Biog­ra­phy — Andrew M. Rappe is a Pro­fes­sor of Chem­istry and Pro­fes­sor of Mate­ri­als Sci­ence and Engi­neer­ing at the Uni­ver­si­ty of Penn­syl­va­nia. He received his A. B. in “Chem­istry and Physics” sum­ma cum laude from Har­vard Uni­ver­si­ty in 1986, and his Ph. D. in “Physics and Chem­istry” from MIT in 1992. He was an IBM Post­doc­tor­al Fel­low at UC Berke­ley before start­ing at Penn in 1994.

Andrew received an NSF CAREER award in 1997, an Alfred P. Sloan Research Fel­low­ship in 1998, and a Camille Drey­fus Teacher-Schol­ar Award in 1999. He was named a Fel­low of the Amer­i­can Phys­i­cal Soci­ety in 2006.

Andrew is one of the two found­ing co-direc­tors of Pen­ner­gy: the Penn Cen­ter for Ener­gy Inno­va­tion. He is also one of the found­ing co-direc­tors of the VIPER hon­ors pro­gram at Penn, the Vage­los Inte­grat­ed Pro­gram in Ener­gy Research.

His cur­rent research inter­ests revolve around fer­ro­elec­tric phase tran­si­tions in oxides, sur­face chem­istry and catal­y­sis of com­plex oxides, and the inter­play between the two: a) He helped estab­lish rela­tion­ships between com­po­si­tion and fer­ro­elec­tric phase tran­si­tion tem­per­a­ture in bis­muth-con­tain­ing per­ovskites oxides, b) He pre­dict­ed that chang­ing chem­i­cal vapor com­po­si­tion above a fer­ro­elec­tric oxide could reori­ent its polar­iza­tion, c) He revealed the mech­a­nism of domain wall motion in fer­ro­elec­tric oxides, d) He showed that chang­ing fer­ro­elec­tric polar­iza­tion dra­mat­i­cal­ly changes cat­alyt­ic activ­i­ty of sup­port­ed met­al films and nanopar­ti­cles, and e) He uses com­pu­ta­tion­al mate­ri­als design to invent new fer­ro­elec­tric pho­to­voltaics for solar appli­ca­tions.

Software Tools for the Construction of Detailed Kinetic Models

2013 Spring Symposium

 
Michael T. Klein
Direc­tor, Uni­ver­si­ty of Delaware Ener­gy Insti­tute
Dan Rich Chair of Ener­gy
Depart­ment of Chem­i­cal Engi­neer­ing
Uni­ver­si­ty of Delaware
Newark, DE 19716
mtk@​udel.​edu

 
Abstract — The world-wide ener­gy trans­porta­tion sec­tor is almost entire­ly depen­dent on petro­le­um, a remark­able resource on which a high­ly sophis­ti­cat­ed refin­ing and vehi­cle infra­struc­ture has grown. Giv­en the cap­i­tal val­ue of the exist­ing world-wide refin­ing and trans­porta­tion infra­struc­tures, and the decadal char­ac­ter­is­tic time for their change, it is like­ly that car­bon-based resources, includ­ing uncon­ven­tion­al feed­stocks that will be upgrad­ed for use with petro­le­um in the exist­ing infra­struc­ture, will be uti­lized for decades to come. Math­e­mat­i­cal mod­els of the chem­istry of their upgrad­ing and con­ver­sion will assist the com­mer­cial real­iza­tion of these pos­si­bil­i­ties.

The con­sid­er­able inter­est in mol­e­cule-based mod­els of these chemistries is moti­vat­ed by the need to pre­dict both upstream and down­stream prop­er­ties. This is because the mol­e­c­u­lar com­po­si­tion is an opti­mal start­ing point for the pre­dic­tion of mix­ture prop­er­ties. The chal­lenge of build­ing these mod­els is due to the stag­ger­ing com­plex­i­ty of the com­plex reac­tion mix­tures. There will often be thou­sands of poten­tial mol­e­c­u­lar and inter­me­di­ate (e.g., ions or rad­i­cals) species. Clear­ly, the use of the com­put­er to not only solve but also for­mu­late the mod­el would be help­ful in that it would allow the mod­el­er to focus on the basic chem­istry, physics and approx­i­ma­tions of the mod­el.

Our recent work has led to the devel­op­ment of an auto­mat­ed capa­bil­i­ty to mod­el devel­op­ment. Sta­tis­ti­cal sim­u­la­tion of feed­stock struc­ture casts the mod­el­ing prob­lem in mol­e­c­u­lar terms. Reac­tiv­i­ty infor­ma­tion is then orga­nized in terms of quan­ti­ta­tive lin­ear free ener­gy rela­tion­ships. The mod­el equa­tions are then built and cod­ed on the com­put­er. Solu­tion of this chem­i­cal reac­tion net­work, in the con­text of the chem­i­cal reac­tor, pro­vides a pre­dic­tion of the mol­e­c­u­lar com­po­si­tion, which is then orga­nized into any desired com­mer­cial­ly rel­e­vant out­puts. Of par­tic­u­lar note is the Attribute Reac­tion Mod­el approach that is use­ful when the num­ber of desired com­po­nents in the mol­e­c­u­lar mix­ture is con­strained by the prac­ti­cal lim­its of hard­ware and soft­ware.

Michael T. Klein

Michael T. Klein

Biog­ra­phy — Michael T. Klein start­ed his career at the Uni­ver­si­ty of Delaware, where he served as the Eliz­a­beth Inez Kel­ley Pro­fes­sor of Chem­i­cal Engi­neer­ing as well as Depart­ment Chair, Direc­tor of the Cen­ter for Cat­alyt­ic Sci­ence and Tech­nol­o­gy, and Asso­ciate Dean. He then moved to Rut­gers, The State Uni­ver­si­ty of New Jer­sey, to become the Dean of Engi­neer­ing and the Board of Gov­er­nors Pro­fes­sor of Chem­i­cal Engi­neer­ing. On July 1, 2010, he returned to the Uni­ver­si­ty of Delaware to assume his present posi­tion as the Direc­tor of the Uni­ver­si­ty of Delaware Ener­gy Insti­tute and the Dan Rich Chair of Ener­gy.

Pro­fes­sor Klein received a BChE from the Uni­ver­si­ty of Delaware in 1977 and a Sc. D. from MIT in 1981, both in Chem­i­cal Engi­neer­ing. The author of over 200 tech­ni­cal papers and the lead author of the text Mol­e­c­u­lar Mod­el­ing in Heavy Hydro­car­bon Con­ver­sions, he is active in research in the area of chem­i­cal reac­tion engi­neer­ing, with spe­cial empha­sis on the kinet­ics of com­plex sys­tems. He is the Edi­tor-in-Chief of the ACS jour­nal Ener­gy and Fuels and has received the R. H. Wil­helm Award in Chem­i­cal Reac­tion Engi­neer­ing from the AIChE, the NSF PYI Award and the ACS Delaware Val­ley Sec­tion Award. In 2011 Pro­fes­sor Klein was ele­vat­ed to the lev­el of Fel­low of the ACS.