6 The use of hydrogen in ammonia synthesis, and in oxygen and carbon dioxide catalytic reduction – the reaction mechanisms
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Luca Sementa
Abstract
We report three paradigmatic examples of atomic-level computational modeling of catalytic processes of hydrogen use in the energy and environmental fields: ammonia synthesis (in particular the Haber-Bosch, HB, process), oxygen reduction reaction (ORR), and the carbon dioxide reduction reaction (CO2RR). Reaction mechanisms for these processes are illustrated first in a general overview and then in the specific cases of: a single-crystal Fe bcc(111) surface for HB, nanostructured systems (nanoporous particles, a small cluster, and nanowire) for ORR, and subnanometer (or ultranano) Ni3 and Ni2Cu clusters for CO2RR, respectively. Our goal is to show the potentialities of predictive computational modeling in this field as a basis for progress and possible breakthroughs in the rational design of catalysts satisfying the stringent societal requirements to H2 utilization for sustainable energy and matter cycles.
Abstract
We report three paradigmatic examples of atomic-level computational modeling of catalytic processes of hydrogen use in the energy and environmental fields: ammonia synthesis (in particular the Haber-Bosch, HB, process), oxygen reduction reaction (ORR), and the carbon dioxide reduction reaction (CO2RR). Reaction mechanisms for these processes are illustrated first in a general overview and then in the specific cases of: a single-crystal Fe bcc(111) surface for HB, nanostructured systems (nanoporous particles, a small cluster, and nanowire) for ORR, and subnanometer (or ultranano) Ni3 and Ni2Cu clusters for CO2RR, respectively. Our goal is to show the potentialities of predictive computational modeling in this field as a basis for progress and possible breakthroughs in the rational design of catalysts satisfying the stringent societal requirements to H2 utilization for sustainable energy and matter cycles.
Chapters in this book
- Frontmatter I
- Series editor preface VII
- About the series editor IX
- Contents XI
- List of contributors XXI
- Hydrogen: Presents Accomplishments and Far-Reaching Promises 1
-
Forewords
- Foreword 9
- Foreword 15
-
Extended Introductions
- Hydrogen: why the times to scale have come 29
- Hydrogen key to a carbon-free energy system 43
- The European hydrogen strategy 105
- Introduction to the hydrogen books 117
- Geopolitics of hydrogen 127
-
Volume III: Utilization of hydrogen for sustainable energy and fuels
- 1 Applications of hydrogen technologies and their role for a sustainable future 137
- 2 Perspectives of hydrogen in trucks 157
- 3 Hydrogen for transport 165
- 4 Introduction to hydrogen energy: from applications to technical solutions 195
- 5 High-temperature electrolysis: efficient and versatile solution for multiple applications 219
- 6 The use of hydrogen in ammonia synthesis, and in oxygen and carbon dioxide catalytic reduction – the reaction mechanisms 269
- 7 The potential of hydrogen passenger cars in supporting the decarbonization of the transport sector 303
- 8 The hydrogen as a fuel 315
- 9 Hydrogen refueling of cars and light-duty vehicles 333
- 10 Fuel cells for mobile applications 347
- 11 Hydrogen fuel cell applications 367
- 12 Materials for proton-exchange fuel cell for mobility and stationary applications 399
- 13 Hydrogen safety, state of the art, perspectives, risk assessment, and engineering solutions 433
- 14 Hydrogen applications in ENI: from Industrial applications to power generation 451
- 15 Hydrogen for mobility 467
- 16 Hydrogen distribution infrastructure 491
- 17 Power to gas to fuel – P2G2F® 511
- Conclusions and Recommendations: “The Future of Hydrogen” 535
- Index 543
Chapters in this book
- Frontmatter I
- Series editor preface VII
- About the series editor IX
- Contents XI
- List of contributors XXI
- Hydrogen: Presents Accomplishments and Far-Reaching Promises 1
-
Forewords
- Foreword 9
- Foreword 15
-
Extended Introductions
- Hydrogen: why the times to scale have come 29
- Hydrogen key to a carbon-free energy system 43
- The European hydrogen strategy 105
- Introduction to the hydrogen books 117
- Geopolitics of hydrogen 127
-
Volume III: Utilization of hydrogen for sustainable energy and fuels
- 1 Applications of hydrogen technologies and their role for a sustainable future 137
- 2 Perspectives of hydrogen in trucks 157
- 3 Hydrogen for transport 165
- 4 Introduction to hydrogen energy: from applications to technical solutions 195
- 5 High-temperature electrolysis: efficient and versatile solution for multiple applications 219
- 6 The use of hydrogen in ammonia synthesis, and in oxygen and carbon dioxide catalytic reduction – the reaction mechanisms 269
- 7 The potential of hydrogen passenger cars in supporting the decarbonization of the transport sector 303
- 8 The hydrogen as a fuel 315
- 9 Hydrogen refueling of cars and light-duty vehicles 333
- 10 Fuel cells for mobile applications 347
- 11 Hydrogen fuel cell applications 367
- 12 Materials for proton-exchange fuel cell for mobility and stationary applications 399
- 13 Hydrogen safety, state of the art, perspectives, risk assessment, and engineering solutions 433
- 14 Hydrogen applications in ENI: from Industrial applications to power generation 451
- 15 Hydrogen for mobility 467
- 16 Hydrogen distribution infrastructure 491
- 17 Power to gas to fuel – P2G2F® 511
- Conclusions and Recommendations: “The Future of Hydrogen” 535
- Index 543
