First-Principles Design of Highly Active and Selective Catalysts for Phosgene-Free Synthesis of Aromatic Polyurethanes

被引：35
|
作者：
Laursen, Siris [1 ]
Combita, Diego [1 ]
Hungria, Ana B. [2 ]
Boronat, Mercedes [1 ]
Corma, Avelino [1 ]
机构：
[1] Univ Politecn Valencia, Inst Tecnol Quim, Consejo Super Invest Cient, Valencia 46022, Spain
[2] Univ Cadiz, Dept Ciencia Mat & Ingn Met & Quim Inorgan, Cadiz 11510, Spain
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2012年 / 51卷 / 17期
关键词：
carbamoylation; crystal shape; density functional calculations; green chemistry; nanocrystals; SHAPE;
D O I：
10.1002/anie.201108849
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
引用
收藏
页码：4190 / 4193
页数：4
相关论文
共 50 条
  • [21] First-Principles Design of Hydrogen Dissociation Catalysts Based on Isoelectronic Metal Solid Solutions
    Seo, Dong-Hwa
    Shin, Hyeyoung
    Kang, Kisuk
    Kim, Hyungjun
    Han, Sang Soo
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2014, 5 (11): : 1819 - 1824
  • [22] First-principles thermodynamics of active sites in Cu-SSZ-13 NOx reduction catalysts
    Schneider, William F.
    McEwen, Jean-Sabin
    Anggara, Trunojoyo
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [23] Investigation the active site of methane dissociation on Ni-based catalysts: A first-principles analysis
    Xing, Bin
    Pang, Xian-Yong
    Wang, Gui-Chang
    Shang, Zhen-Feng
    JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2010, 315 (02) : 187 - 196
  • [24] First-principles guided discovery of novel bimetallic catalysts for direct synthesis of hydrogen peroxide
    Han, Sang Soo
    Yeo, Byung Chul
    Kim, Donghun
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [25] First-principles theory-based design of highly reflective metals for radiative cooling
    Lee, Hyunggeun
    Jung, Myung-Chul
    Lee, Dong Hyun David
    Han, Myung Joon
    CURRENT APPLIED PHYSICS, 2023, 49 : 1 - 5
  • [26] First-principles computational approach for innovative design of highly functional electrocatalysts in fuel cells
    Noh, Seunghyo
    Hwang, Jeemin
    Kang, Joonhee
    Han, Byungchan
    CURRENT OPINION IN ELECTROCHEMISTRY, 2018, 12 : 225 - 232
  • [27] Highly active and green mesostructured titanosilicate catalysts synthesized for selective synthesis of benzoquinones
    Selvaraj, M.
    CATALYSIS SCIENCE & TECHNOLOGY, 2014, 4 (08) : 2674 - 2684
  • [28] Zeolite-based organic-inorganic hybrid catalysts for phosgene-free and solvent-free synthesis of cyclic carbonates and carbamates at mild conditions utilizing CO2
    Srivastava, R
    Srinivas, D
    Ratnasamy, P
    APPLIED CATALYSIS A-GENERAL, 2005, 289 (02) : 128 - 134
  • [29] First-principles computational design and synthesis of hybrid carbon-silicon clathrates
    Chan, Kwai S.
    Miller, Michael A.
    Liang, Wuwei
    Ellis-Terrell, Carol
    Peng, Xihong
    JOURNAL OF MATERIALS SCIENCE, 2014, 49 (07) : 2723 - 2733
  • [30] Identification of active sites for CO2 hydrogenation in Fe catalysts by first-principles microkinetic modelling
    Han, Seung Ju
    Hwang, Sun-Mi
    Park, Hae-Gu
    Zhang, Chundong
    Jun, Ki-Won
    Kim, Seok Ki
    JOURNAL OF MATERIALS CHEMISTRY A, 2020, 8 (26) : 13014 - 13023
12345