The information integration of CAD/CAPP is one of the crucial techniques in CIM. Thispaper desicribes an integrated CAD/CAPP system which is implemented by connecting MPIM to BR-CAPP via an interface for data exchange...The information integration of CAD/CAPP is one of the crucial techniques in CIM. Thispaper desicribes an integrated CAD/CAPP system which is implemented by connecting MPIM to BR-CAPP via an interface for data exchange between them. The data exchange between MPIM and BR-CAPP is accomplished through STEP neutral file.展开更多
The electrochemical reduction of CO_(2) is a key technology for converting CO_(2) into valuable chemicals and fuels,addressing both environmental and energy challenges.In this study,we employ density functional theory...The electrochemical reduction of CO_(2) is a key technology for converting CO_(2) into valuable chemicals and fuels,addressing both environmental and energy challenges.In this study,we employ density functional theory(DFT)with an explicit solvent model to investigate the mechanisms of CO_(2) reduction to C_(2) products on CuZn alloy surfaces with a 3:1 Cu-to-Zn ratio(Cu_(3)Zn).We investigate how stepped surface features and the presence of Zn influence the reaction pathways.Our simulations reveal that both surface facets and Zn play significant roles in stabilizing key reaction intermediates,facilitating C-C coupling,and steering selectivity between ethanol and ethylene.Specifically,stepped surfaces,particularly the(221)facet,exhibit enhanced reactivity and selectivity for ethanol due to the combined effects of Zn and the stepped surface.These factors promote the*CO-*CH coupling reaction and stabilize*CH_(3)CH_(2)O,leading to ethanol more effectively than*CH_(2)CH_(2)OH,which results in ethylene.In contrast,the flat(111)surface,which lacks these stepped features,tends to favor ethylene formation through a different reaction pathway.Overall,this study provides valuable insights into how stepped surfaces and Zn affect ethanol and ethylene selectivity in the Cu_(3)Zn alloy.These insights are crucial for designing more efficient and selective catalysts for producing valuable C_(2) chemicals.展开更多
文摘The information integration of CAD/CAPP is one of the crucial techniques in CIM. Thispaper desicribes an integrated CAD/CAPP system which is implemented by connecting MPIM to BR-CAPP via an interface for data exchange between them. The data exchange between MPIM and BR-CAPP is accomplished through STEP neutral file.
基金the NSRF via the Program Management Unit for Human Resources&Institutional Development,Research,and Innovation[grant number B40G660031].
文摘The electrochemical reduction of CO_(2) is a key technology for converting CO_(2) into valuable chemicals and fuels,addressing both environmental and energy challenges.In this study,we employ density functional theory(DFT)with an explicit solvent model to investigate the mechanisms of CO_(2) reduction to C_(2) products on CuZn alloy surfaces with a 3:1 Cu-to-Zn ratio(Cu_(3)Zn).We investigate how stepped surface features and the presence of Zn influence the reaction pathways.Our simulations reveal that both surface facets and Zn play significant roles in stabilizing key reaction intermediates,facilitating C-C coupling,and steering selectivity between ethanol and ethylene.Specifically,stepped surfaces,particularly the(221)facet,exhibit enhanced reactivity and selectivity for ethanol due to the combined effects of Zn and the stepped surface.These factors promote the*CO-*CH coupling reaction and stabilize*CH_(3)CH_(2)O,leading to ethanol more effectively than*CH_(2)CH_(2)OH,which results in ethylene.In contrast,the flat(111)surface,which lacks these stepped features,tends to favor ethylene formation through a different reaction pathway.Overall,this study provides valuable insights into how stepped surfaces and Zn affect ethanol and ethylene selectivity in the Cu_(3)Zn alloy.These insights are crucial for designing more efficient and selective catalysts for producing valuable C_(2) chemicals.
