Theoretical investigation on the model active site for isotactic polypropylene in heterogeneous Ziegler–Natta catalyst: A density functional study

2007 ◽  
Vol 692 (21) ◽  
pp. 4639-4646 ◽  
Author(s):  
Jin Woo Lee ◽  
Won Ho Jo
Keyword(s):  
Theoretical Investigation ◽  
Isotactic Polypropylene ◽  
Active Site ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Natta Catalyst ◽  
Ziegler Natta Catalyst

scholarly journals Density Functional Study on the Formation of Sulfur-doped Configuration on the Active Site of Pyrolyzed Fe/N/C Catalyst

2019 ◽  
Vol 1204 ◽  
pp. 012119
Author(s):  
Adhitya Gandaryus Saputro ◽  
Apresio Kefin Fajrial ◽  
Mohammad Kemal Agusta ◽  
Hermawan Kresno Dipojono
Keyword(s):  
Active Site ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Substrate Oxidation in the Active Site of Xanthine Oxidase and Related Enzymes. A Model Density Functional Study

1998 ◽  
Vol 37 (2) ◽  
pp. 176-180 ◽  
Author(s):  
Alexander A. Voityuk ◽  
Katrin Albert ◽  
Maria J. Romão ◽  
Robert Huber ◽  
Notker Rösch
Keyword(s):  
Xanthine Oxidase ◽  
Active Site ◽  
Density Functional ◽  
Substrate Oxidation ◽  
Functional Study ◽  
Density Functional Study

Work functions of metal hexaborides: Density functional study

2018 ◽  
Vol 32 (02) ◽  
pp. 1850007
Author(s):  
Jian Wang ◽  
Chuanxi Zhu ◽  
Fanshun Meng ◽  
Gaobin Liu ◽  
Yue Gu ◽  
...  
Keyword(s):  
Work Function ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Close Agreement ◽  
Functional Study ◽  
Experimental Measurements ◽  
Density Functional Study ◽  
Closed Surfaces ◽  
Work Functions

We present a systematic theoretical investigation on the work functions of five closed surfaces of metal hexaborides including LaB6, BaB6, CaB6, CeB6, SrB6 and SmB6. The results are in a close agreement with available experimental measurements and previous theoretical findings. The variations of the work function display a good trend. For BaB6, CaB6 and SrB6, the increasing order is [Formula: see text](100) [Formula: see text](110) [Formula: see text](211) [Formula: see text](112) [Formula: see text](111). For CeB6, LaB6, and SmB6, the sequence is somewhat different: [Formula: see text](100) [Formula: see text](211) [Formula: see text](112) [Formula: see text](110) [Formula: see text](111). The work function changes with the metal hexaborides series have also been discussed. The increasing order of the (100) surface is LaB6(100) [Formula: see text] CeB6(100) [Formula: see text] SmB6(100) [Formula: see text] SrB6(100) [Formula: see text] BaB6(100) [Formula: see text] CaB6(100). The orders for the (110) and (111) surface are similar: BaB6(110, 111) [Formula: see text] SrB6(110, 111) [Formula: see text] LaB6(110, 111) [Formula: see text] CeB6(110, 111) [Formula: see text] CaB6(110, 111) [Formula: see text] SmB6(110, 111). For the (112) and (211) surface, the sequence is BaB6(112, 211) [Formula: see text] LaB6(112, 211) [Formula: see text] CeB6(112, 211) [Formula: see text] SrB6(112, 211) [Formula: see text] SmB6(112, 211) [Formula: see text] CaB6(112, 211).

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