DFT Study of Nickel‐Catalyzed Low‐Temperature Methanol Synthesis

نویسندگان
چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Methanol electro-oxidation on platinum modified tungsten carbides in direct methanol fuel cells: a DFT study.

In exploration of low-cost electrocatalysts for direct methanol fuel cells (DMFCs), Pt modified tungsten carbide (WC) materials are found to be great potential candidates for decreasing Pt usage whilst exhibiting satisfactory reactivity. In this work, the mechanisms, onset potentials and activity for electrooxidation of methanol were studied on a series of Pt-modified WC catalysts where the bar...

متن کامل

Domino synthesis of 1,3,5-trisubstituted hydantoins: a DFT study.

The mechanism of the reaction between carbodiimides and activated α,β-unsaturated carboxylic acids yielding fully substituted hydantoins and variable amounts of N-acyl urea by-products was studied using density functional theory calculations. Two alternative pathways featuring N-acyl ureas and imino-oxazolidinones as intermediates for the formation of the hydantoin product were taken into accou...

متن کامل

Design, Synthesis, DFT Study and Antifungal Activity of Pyrazolecarboxamide Derivatives.

A series of novel pyrazole amide derivatives were designed and synthesized by multi-step reactions from phenylhydrazine and ethyl 3-oxobutanoate as starting materials, and their structures were characterized by NMR, MS and elemental analysis. The antifungal activity of the title compounds was determined. The results indicated that some of title compounds exhibited moderate antifungal activity. ...

متن کامل

kinetic study of acetic acid synthesis by methanol carbonylation process

the aim of this paper is to study the kinetic study carbonylation of methanol using of the homogeneous rhodium catalyst and ch3i as the promoter in acid media based on monsanto process. the reaction was carried out in liquid media in the constant pressures 20,28 and 40 atm. and temperatures 170 to185oc, espect to the  initial  reactant concentrations and co pressure.  it was identified that the...

متن کامل

Synthesis and DFT calculations of spirooxaphosphirane complexes.

In situ formed Li/Cl phosphinidenoid complexes [Li(12-crown-4)][M(CO)5(ClPC5Me5)] 3a-c (M = Cr, Mo, W) reacted with cyclobutanone (4), cyclopentanone (5) and cyclohexanone (6) in Et2O to yield the first P-C5Me5 substituted C(3)-spirofused oxaphosphirane complexes 7a-c, 8a and 9a,a'. In the case of cyclopentanone and 1a the outcome of the reaction in THF was different: here the formation of 8a a...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: ChemCatChem

سال: 2017

ISSN: 1867-3880,1867-3899

DOI: 10.1002/cctc.201700213