Hydrocarbon conversion over transition metal catalysts: a mechanistic study from first-principles calculations
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
2012
|
| Schlagworte: | |
| Online-Zugang: | Volltext https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20120914-1109072-0-5 Inhaltsverzeichnis |
| Beschreibung: | 115 S. graph. Darst. |
Internformat
MARC
| LEADER | 00000nam a2200000 c 4500 | ||
|---|---|---|---|
| 001 | BV040808896 | ||
| 003 | DE-604 | ||
| 005 | 20130413 | ||
| 007 | t | ||
| 008 | 130311s2012 d||| m||| 00||| eng d | ||
| 035 | |a (OCoLC)835424825 | ||
| 035 | |a (DE-599)BVBBV040808896 | ||
| 040 | |a DE-604 |b ger |e rakwb | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-384 |a DE-473 |a DE-703 |a DE-1051 |a DE-824 |a DE-29 |a DE-12 |a DE-91 |a DE-19 |a DE-1049 |a DE-92 |a DE-739 |a DE-898 |a DE-355 |a DE-706 |a DE-20 |a DE-1102 | ||
| 084 | |a CHE 167d |2 stub | ||
| 084 | |a CHE 026d |2 stub | ||
| 100 | 1 | |a Zhao, Zhi-Jian |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Hydrocarbon conversion over transition metal catalysts |b a mechanistic study from first-principles calculations |c Zhijian Zhao |
| 264 | 1 | |c 2012 | |
| 300 | |a 115 S. |b graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 502 | |a München, Techn. Univ., Diss., 2012 | ||
| 650 | 0 | 7 | |a Dichtefunktional |0 (DE-588)4299394-5 |2 gnd |9 rswk-swf |
| 650 | 0 | 7 | |a Katalyse |0 (DE-588)4029921-1 |2 gnd |9 rswk-swf |
| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
| 689 | 0 | 0 | |a Katalyse |0 (DE-588)4029921-1 |D s |
| 689 | 0 | 1 | |a Dichtefunktional |0 (DE-588)4299394-5 |D s |
| 689 | 0 | |5 DE-604 | |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe |o urn:nbn:de:bvb:91-diss-20120914-1109072-0-5 |
| 856 | 4 | 1 | |u http://mediatum.ub.tum.de/node?id=1109072 |x Verlag |z kostenfrei |3 Volltext |
| 856 | 4 | |u https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20120914-1109072-0-5 |x Resolving-System | |
| 856 | 4 | 2 | |m DNB Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025788789&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 912 | |a ebook | ||
| 999 | |a oai:aleph.bib-bvb.de:BVB01-025788789 | ||
Datensatz im Suchindex
| _version_ | 1804150150196625408 |
|---|---|
| adam_text | IMAGE 1
HYDROCARBON CONVERSION OVER TRANSITION METAL CATALYSTS:
A MECHANISTIC STUDY FROM FIRST-PRINCIPLES CALCULATIONS
CHAPTER 1 INTRODUCTION 1
CHAPTER 2 COMPUTATIONAL APPROACH 4
CHAPTER 3 ETHYLENE TRANSFORMATIONS OVER PT(111) 8
3 . 1 . BACKGROUND 8
3.1.1 EXPERIMENTAL RESEARCH 8
3.1.2 PREVIOUS THEORETICAL RESEARCH 10
3.1.3 MODELS IN THE CURRENT STUDY 11
3.2. STRUCTURE AND ENERGETICS OF SURFACE SPECIES AND TRANSITION STATES 1
1 3.2.1 STRUCTURE AND ENERGETICS O F SURFACE SPECIES 11
3.2.2 TRANSITION STATE STRUCTURES F O R ETHYLENE CONVERSION TO
ETHYLIDYNE 18 3.2.3 COVERAGE EFFECT ON THE INIVIDUAL REACTIONS 24
3.3. THREE MECHANISMS OF ETHYLENE CONVERSION TO ETHYLIDYNE 2 5
3.3.1 REACTION IN THE ABSENCE O F HYDROGEN 25
3.3.2 REACTION UNDER HYDROGENATION CONDITIONS 29
3 . 4 . REMARK ON A SPECTROSCOPICALLY IDENTIFIED TRANSIENT INTERMEDIATE
3 0 3.4.1 C 2 H X ( X = 3-4) ON THE PT(L 11) SURFACE 32
3.4.2 C 2 H X ( X - 3-4) IN ORGANOMETALLIC CLUSTERS 36
3.4.3 COMPARISON BETWEEN C2H X MOIETIES (X = 3-4) ON THE SURFACE AND IN
A COMPLEX. 39 3.4.4 FINAL REMARK ON A SPECTROSCOPICALLY IDENTIFIED
TRANSIENT INTERMEDIATE 41 3.5. SUMMARY 4 5
CHAPTER 4 METHYLCYCLOPENTANE RING-OPENING REACTIONS 47
4 . 1 . INTRODUCTION 4 7
4.1.1 EXPERIMENTAL RESEARCH 47
4.1.2 FORMER THEORETICAL STUDIES 50
4.1.3 REACTION NETWORK INVESTIGATED IN THE CURRENT STUDY 50
4 . 2 . RING-OPENING REACTIONS CATALYZED BY P T 5 1
4.2.1 REACTIONS ON LARGE PT PARTICLES 51
4.2.2 REACTIONS ON SMALL PT PARTICLES 67
4.2.3 ALTERNATIVE REACTION TO FORM NHX ON SMALL PT PARTICLES 75
4.2.4 SELECTIVITY O F THE RING-OPENING ON SINGLE-CRYSTAL SURFACES 80
4.2.5 SELECTIVITY O F RING-OPENING PRODUCTS ON SUPPORTED PT PARTICLES 82
4 . 3 . RING-OPENING REACTIONS CATALYZED BY R H , I R AND P D 8 3
4.3.1 FIRST DEHYDROGENATION REACTION (DL) 84
4.3.2 C - C BOND BREAKING REACTIONS 86
4.3.3 ACTIVITY ON PT, PD, IR, RH SURFACES 92
4.3.4 PARTICLE SIZE EFFECT ON THE RING-OPENING PRODUCTS SELECTIVITY 96
4.3.5 FINAL COMMENTS ON THE PARTICLE SIZE EFFECT 99
4 . 4 . SUMMARY 1 0 1
CHAPTER 5 SUMMARY OF THE THESIS 104
APPENDIX: LIST OF ABBREVIATIONS 108
REFERENCES 109
HTTP://D-NB.INFO/1034493442
|
| any_adam_object | 1 |
| author | Zhao, Zhi-Jian |
| author_facet | Zhao, Zhi-Jian |
| author_role | aut |
| author_sort | Zhao, Zhi-Jian |
| author_variant | z j z zjz |
| building | Verbundindex |
| bvnumber | BV040808896 |
| classification_tum | CHE 167d CHE 026d |
| collection | ebook |
| ctrlnum | (OCoLC)835424825 (DE-599)BVBBV040808896 |
| discipline | Physik Chemie |
| format | Thesis Book |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01816nam a2200409 c 4500</leader><controlfield tag="001">BV040808896</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">20130413 </controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">130311s2012 d||| m||| 00||| eng d</controlfield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)835424825</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV040808896</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-384</subfield><subfield code="a">DE-473</subfield><subfield code="a">DE-703</subfield><subfield code="a">DE-1051</subfield><subfield code="a">DE-824</subfield><subfield code="a">DE-29</subfield><subfield code="a">DE-12</subfield><subfield code="a">DE-91</subfield><subfield code="a">DE-19</subfield><subfield code="a">DE-1049</subfield><subfield code="a">DE-92</subfield><subfield code="a">DE-739</subfield><subfield code="a">DE-898</subfield><subfield code="a">DE-355</subfield><subfield code="a">DE-706</subfield><subfield code="a">DE-20</subfield><subfield code="a">DE-1102</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">CHE 167d</subfield><subfield code="2">stub</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">CHE 026d</subfield><subfield code="2">stub</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Zhao, Zhi-Jian</subfield><subfield code="e">Verfasser</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Hydrocarbon conversion over transition metal catalysts</subfield><subfield code="b">a mechanistic study from first-principles calculations</subfield><subfield code="c">Zhijian Zhao</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2012</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">115 S.</subfield><subfield code="b">graph. Darst.</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="502" ind1=" " ind2=" "><subfield code="a">München, Techn. Univ., Diss., 2012</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Dichtefunktional</subfield><subfield code="0">(DE-588)4299394-5</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="650" ind1="0" ind2="7"><subfield code="a">Katalyse</subfield><subfield code="0">(DE-588)4029921-1</subfield><subfield code="2">gnd</subfield><subfield code="9">rswk-swf</subfield></datafield><datafield tag="655" ind1=" " ind2="7"><subfield code="0">(DE-588)4113937-9</subfield><subfield code="a">Hochschulschrift</subfield><subfield code="2">gnd-content</subfield></datafield><datafield tag="689" ind1="0" ind2="0"><subfield code="a">Katalyse</subfield><subfield code="0">(DE-588)4029921-1</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2="1"><subfield code="a">Dichtefunktional</subfield><subfield code="0">(DE-588)4299394-5</subfield><subfield code="D">s</subfield></datafield><datafield tag="689" ind1="0" ind2=" "><subfield code="5">DE-604</subfield></datafield><datafield tag="776" ind1="0" ind2="8"><subfield code="i">Erscheint auch als</subfield><subfield code="n">Online-Ausgabe</subfield><subfield code="o">urn:nbn:de:bvb:91-diss-20120914-1109072-0-5</subfield></datafield><datafield tag="856" ind1="4" ind2="1"><subfield code="u">http://mediatum.ub.tum.de/node?id=1109072</subfield><subfield code="x">Verlag</subfield><subfield code="z">kostenfrei</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="856" ind1="4" ind2=" "><subfield code="u">https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20120914-1109072-0-5</subfield><subfield code="x">Resolving-System</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="m">DNB Datenaustausch</subfield><subfield code="q">application/pdf</subfield><subfield code="u">http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025788789&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA</subfield><subfield code="3">Inhaltsverzeichnis</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">ebook</subfield></datafield><datafield tag="999" ind1=" " ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-025788789</subfield></datafield></record></collection> |
| genre | (DE-588)4113937-9 Hochschulschrift gnd-content |
| genre_facet | Hochschulschrift |
| id | DE-604.BV040808896 |
| illustrated | Illustrated |
| indexdate | 2024-07-10T00:34:21Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-025788789 |
| oclc_num | 835424825 |
| open_access_boolean | 1 |
| owner | DE-384 DE-473 DE-BY-UBG DE-703 DE-1051 DE-824 DE-29 DE-12 DE-91 DE-BY-TUM DE-19 DE-BY-UBM DE-1049 DE-92 DE-739 DE-898 DE-BY-UBR DE-355 DE-BY-UBR DE-706 DE-20 DE-1102 |
| owner_facet | DE-384 DE-473 DE-BY-UBG DE-703 DE-1051 DE-824 DE-29 DE-12 DE-91 DE-BY-TUM DE-19 DE-BY-UBM DE-1049 DE-92 DE-739 DE-898 DE-BY-UBR DE-355 DE-BY-UBR DE-706 DE-20 DE-1102 |
| physical | 115 S. graph. Darst. |
| psigel | ebook |
| publishDate | 2012 |
| publishDateSearch | 2012 |
| publishDateSort | 2012 |
| record_format | marc |
| spelling | Zhao, Zhi-Jian Verfasser aut Hydrocarbon conversion over transition metal catalysts a mechanistic study from first-principles calculations Zhijian Zhao 2012 115 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier München, Techn. Univ., Diss., 2012 Dichtefunktional (DE-588)4299394-5 gnd rswk-swf Katalyse (DE-588)4029921-1 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Katalyse (DE-588)4029921-1 s Dichtefunktional (DE-588)4299394-5 s DE-604 Erscheint auch als Online-Ausgabe urn:nbn:de:bvb:91-diss-20120914-1109072-0-5 http://mediatum.ub.tum.de/node?id=1109072 Verlag kostenfrei Volltext https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20120914-1109072-0-5 Resolving-System DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025788789&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Zhao, Zhi-Jian Hydrocarbon conversion over transition metal catalysts a mechanistic study from first-principles calculations Dichtefunktional (DE-588)4299394-5 gnd Katalyse (DE-588)4029921-1 gnd |
| subject_GND | (DE-588)4299394-5 (DE-588)4029921-1 (DE-588)4113937-9 |
| title | Hydrocarbon conversion over transition metal catalysts a mechanistic study from first-principles calculations |
| title_auth | Hydrocarbon conversion over transition metal catalysts a mechanistic study from first-principles calculations |
| title_exact_search | Hydrocarbon conversion over transition metal catalysts a mechanistic study from first-principles calculations |
| title_full | Hydrocarbon conversion over transition metal catalysts a mechanistic study from first-principles calculations Zhijian Zhao |
| title_fullStr | Hydrocarbon conversion over transition metal catalysts a mechanistic study from first-principles calculations Zhijian Zhao |
| title_full_unstemmed | Hydrocarbon conversion over transition metal catalysts a mechanistic study from first-principles calculations Zhijian Zhao |
| title_short | Hydrocarbon conversion over transition metal catalysts |
| title_sort | hydrocarbon conversion over transition metal catalysts a mechanistic study from first principles calculations |
| title_sub | a mechanistic study from first-principles calculations |
| topic | Dichtefunktional (DE-588)4299394-5 gnd Katalyse (DE-588)4029921-1 gnd |
| topic_facet | Dichtefunktional Katalyse Hochschulschrift |
| url | http://mediatum.ub.tum.de/node?id=1109072 https://nbn-resolving.org/urn:nbn:de:bvb:91-diss-20120914-1109072-0-5 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025788789&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT zhaozhijian hydrocarbonconversionovertransitionmetalcatalystsamechanisticstudyfromfirstprinciplescalculations |