Open AccessA Theoretical Study on the Hydrogenation of CO Over Co2Cu2 Bimetallic Catalyst Supported on MgO(200) by Means of Density Functional Theory Part 1: Adsorption and Activation Stages
Author(s) -
Nguyen Binh Long,
Nguyen Thi Thu Ha,
Phung Thi Lan,
Le Minh Cam,
Nguyễn Ngọc Hà
Publication year - 2020
Publication title -
tạp chí khoa học đại học quốc gia hà nội: khoa học tự nhiên và công nghệ (vnu journal of science:natural sciences and technology)
Language(s) - English
Resource type - Journals
eISSN - 2615-9317
pISSN - 2588-1140
DOI - 10.25073/2588-1140/vnunst.4995
Subject(s) - bimetallic strip , adsorption , density functional theory , catalysis , cluster (spacecraft) , materials science , chemical engineering , syngas , chemistry , computational chemistry , inorganic chemistry , organic chemistry , computer science , engineering , programming language
Density functional theory (DFT) at GGA-PBE/DZP level was performed to study the adsorption processes of CO and H2 on clusters Co2Cu2 and Co2Cu2 supported on MgO (Co2Cu2/MgO) system. The electronic structures, geometries of Co2Cu2 and Co2Cu2/MgO, adsorption energies were studied and analyzed. The optimal adsorption configurations of CO and H2 on Co2Cu2 and Co2Cu2/MgO were determined. The results show that CO and H2 are chemically adsorbed on Co2Cu2 and Co2Cu2/MgO systems and the adsorption process does not involve a transition state. MgO support plays important role in the increasing of the activation ability of Co2Cu2/MgO for CO compared to the initial cluster.
Keywords: Syngas, DFT, Co2Cu2, MgO, adsorption.